4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C112H140F6N34O8 — CID 161058846

IUPAC4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)c1nccn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)c1nncn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)c1nccn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)c1nncn1-2
InChIInChI=1S/C29H37FN8O2.C28H34F2N8O2.C28H36FN9O2.C27H33F2N9O2/c1-29(30)18-38(21-6-4-5-7-21)25-23(37-15-12-31-27(29)37)17-32-28(35-25)34-22-9-8-19(16-24(22)40-3)26(39)33-20-10-13-36(2)14-11-20;1-36-12-9-19(10-13-36)33-25(39)18-7-8-21(23(15-18)40-2)34-27-32-16-22-24(35-27)38(20-5-3-4-6-20)17-28(29,30)26-31-11-14-37(22)26;1-28(29)16-37(20-6-4-5-7-20)24-22(38-17-31-35-26(28)38)15-30-27(34-24)33-21-9-8-18(14-23(21)40-3)25(39)32-19-10-12-36(2)13-11-19;1-36-11-9-18(10-12-36)32-24(39)17-7-8-20(22(13-17)40-2)33-26-30-14-21-23(34-26)37(19-5-3-4-6-19)15-27(28,29)25-35-31-16-38(21)25/h8-9,12,15-17,20-21H,4-7,10-11,13-14,18H2,1-3H3,(H,33,39)(H,32,34,35);7-8,11,14-16,19-20H,3-6,9-10,12-13,17H2,1-2H3,(H,33,39)(H,32,34,35);8-9,14-15,17,19-20H,4-7,10-13,16H2,1-3H3,(H,32,39)(H,30,33,34);7-8,13-14,16,18-19H,3-6,9-12,15H2,1-2H3,(H,32,39)(H,30,33,34)
InChIKeyUDCVEDYORCIADA-UHFFFAOYSA-N
MW2204.57 g/mol
LogP15.35
Rot. Bonds24

About 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 161058846) has the molecular formula C112H140F6N34O8 and a molecular weight of 2204.57 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID161058846
Molecular FormulaC112H140F6N34O8
Molecular Weight2204.57 g/mol
Exact Mass2203.15
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)c1nccn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)c1nncn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)c1nccn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)c1nncn1-2
InChIInChI=1S/C29H37FN8O2.C28H34F2N8O2.C28H36FN9O2.C27H33F2N9O2/c1-29(30)18-38(21-6-4-5-7-21)25-23(37-15-12-31-27(29)37)17-32-28(35-25)34-22-9-8-19(16-24(22)40-3)26(39)33-20-10-13-36(2)14-11-20;1-36-12-9-19(10-13-36)33-25(39)18-7-8-21(23(15-18)40-2)34-27-32-16-22-24(35-27)38(20-5-3-4-6-20)17-28(29,30)26-31-11-14-37(22)26;1-28(29)16-37(20-6-4-5-7-20)24-22(38-17-31-35-26(28)38)15-30-27(34-24)33-21-9-8-18(14-23(21)40-3)25(39)32-19-10-12-36(2)13-11-19;1-36-11-9-18(10-12-36)32-24(39)17-7-8-20(22(13-17)40-2)33-26-30-14-21-23(34-26)37(19-5-3-4-6-19)15-27(28,29)25-35-31-16-38(21)25/h8-9,12,15-17,20-21H,4-7,10-11,13-14,18H2,1-3H3,(H,33,39)(H,32,34,35);7-8,11,14-16,19-20H,3-6,9-10,12-13,17H2,1-2H3,(H,33,39)(H,32,34,35);8-9,14-15,17,19-20H,4-7,10-13,16H2,1-3H3,(H,32,39)(H,30,33,34);7-8,13-14,16,18-19H,3-6,9-12,15H2,1-2H3,(H,32,39)(H,30,33,34)
InChIKeyUDCVEDYORCIADA-UHFFFAOYSA-N
XLogP15.35
TPSA427.54 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002204.57
LogP ≤ 515.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Analyze 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775103
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775110
4-[[(4R)-4-ethyl-1-methyl-5-(pyridin-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162667903
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162667383
4-[[(4R)-4-ethyl-1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162673731
4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955548
4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955551
4-[(9-cyclopentyl-7,7-difluoro-2,3,4,5,9,11,13-heptazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955644
4-[(9-cyclopentyl-7,7-difluoro-2,3,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955659
4-[(9-cyclopentyl-7-fluoro-7-methyl-2,3,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955663
(4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methyl-3-(trifluoromethyl)benzamide
CID 157696834
N-cyclohexyl-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-ethoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(3,3,3-trifluoropropyl)benzamide
CID 157704877

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 161058846) is 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)c1nccn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)c1nncn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)c1nccn1-2.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)c1nncn1-2.
What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UDCVEDYORCIADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2.C28H34F2N8O2.C28H36FN9O2.C27H33F2N9O2/c1-29(30)18-38(21-6-4-5-7-21)25-23(37-15-12-31-27(29)37)17-32-28(35-25)34-22-9-8-19(16-24(22)40-3)26(39)33-20-10-13-36(2)14-11-20;1-36-12-9-19(10-13-36)33-25(39)18-7-8-21(23(15-18)40-2)34-27-32-16-22-24(35-27)38(20-5-3-4-6-20)17-28(29,30)26-31-11-14-37(22)26;1-28(29)16-37(20-6-4-5-7-20)24-22(38-17-31-35-26(28)38)15-30-27(34-24)33-21-9-8-18(14-23(21)40-3)25(39)32-19-10-12-36(2)13-11-19;1-36-11-9-18(10-12-36)32-24(39)17-7-8-20(22(13-17)40-2)33-26-30-14-21-23(34-26)37(19-5-3-4-6-19)15-27(28,29)25-35-31-16-38(21)25/h8-9,12,15-17,20-21H,4-7,10-11,13-14,18H2,1-3H3,(H,33,39)(H,32,34,35);7-8,11,14-16,19-20H,3-6,9-10,12-13,17H2,1-2H3,(H,33,39)(H,32,34,35);8-9,14-15,17,19-20H,4-7,10-13,16H2,1-3H3,(H,32,39)(H,30,33,34);7-8,13-14,16,18-19H,3-6,9-12,15H2,1-2H3,(H,32,39)(H,30,33,34).
What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 2204.57 g/mol, XLogP of 15.35, 24 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-7,7-difluoro-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7,7-difluoro-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,4,5,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[(9-cyclopentyl-7-fluoro-7-methyl-2,5,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 161058846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).