4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine

C31H32Cl2F6N6O2 — CID 176724936

IUPAC4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCN1CCCC2(COc3nc4c5c(c(Cl)c(-c6nc(N)cc(Cl)c6C(F)(F)F)c(F)c5n3)OCCC(C3CC3(F)F)N4C)CCCC12
InChIInChI=1S/C31H32Cl2F6N6O2/c1-44-9-4-8-29(7-3-5-17(29)44)13-47-28-42-25-20-26(46-10-6-16(14-12-30(14,35)36)45(2)27(20)43-28)22(33)19(23(25)34)24-21(31(37,38)39)15(32)11-18(40)41-24/h11,14,16-17H,3-10,12-13H2,1-2H3,(H2,40,41)
InChIKeyKRRNMCIWPUNKHP-UHFFFAOYSA-N
MW705.53 g/mol
LogP7.62
Rot. Bonds5

About 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine

4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176724936) has the molecular formula C31H32Cl2F6N6O2 and a molecular weight of 705.53 g/mol. Its IUPAC name is 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID176724936
Molecular FormulaC31H32Cl2F6N6O2
Molecular Weight705.53 g/mol
Exact Mass704.19
IUPAC Name4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCN1CCCC2(COc3nc4c5c(c(Cl)c(-c6nc(N)cc(Cl)c6C(F)(F)F)c(F)c5n3)OCCC(C3CC3(F)F)N4C)CCCC12
InChIInChI=1S/C31H32Cl2F6N6O2/c1-44-9-4-8-29(7-3-5-17(29)44)13-47-28-42-25-20-26(46-10-6-16(14-12-30(14,35)36)45(2)27(20)43-28)22(33)19(23(25)34)24-21(31(37,38)39)15(32)11-18(40)41-24/h11,14,16-17H,3-10,12-13H2,1-2H3,(H2,40,41)
InChIKeyKRRNMCIWPUNKHP-UHFFFAOYSA-N
XLogP7.62
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.53
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176724850
2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
CID 171080969
6-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123748
2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine
CID 175805747
6-[(4R,7S,8S)-12-chloro-17-[[(1S)-3,3-difluoro-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 164943389
6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 164943239
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513126
[4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone
CID 176946862
3-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrazin-2-amine
CID 172513054
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189861
5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
CID 172512999
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513076

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 176724936) is 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine is CN1CCCC2(COc3nc4c5c(c(Cl)c(-c6nc(N)cc(Cl)c6C(F)(F)F)c(F)c5n3)OCCC(C3CC3(F)F)N4C)CCCC12.
What is the InChIKey of 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KRRNMCIWPUNKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F6N6O2/c1-44-9-4-8-29(7-3-5-17(29)44)13-47-28-42-25-20-26(46-10-6-16(14-12-30(14,35)36)45(2)27(20)43-28)22(33)19(23(25)34)24-21(31(37,38)39)15(32)11-18(40)41-24/h11,14,16-17H,3-10,12-13H2,1-2H3,(H2,40,41).
What are the key properties of 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine?
4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 705.53 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[8-chloro-13-(2,2-difluorocyclopropyl)-6-fluoro-14-methyl-3-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176724936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).