9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one

C26H20F6N6O2 — CID 156621368

IUPAC9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
SMILESCC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O
InChIInChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35)
InChIKeyVDAXDVLAEBLTFM-UHFFFAOYSA-N
MW562.47 g/mol
LogP5.11
Rot. Bonds5

About 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one

9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one (PubChem CID 156621368) has the molecular formula C26H20F6N6O2 and a molecular weight of 562.47 g/mol. Its IUPAC name is 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one.

Molecular Properties

Compound Name9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
PubChem CID156621368
Molecular FormulaC26H20F6N6O2
Molecular Weight562.47 g/mol
Exact Mass562.16
IUPAC Name9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
SMILESCC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O
InChIInChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35)
InChIKeyVDAXDVLAEBLTFM-UHFFFAOYSA-N
XLogP5.11
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-propan-2-yloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283304
5-(furan-2-ylmethylamino)-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580118
Ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580138
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580140
Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580169
Ethyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580193
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyridine-3-carboxamide
CID 156340526

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
The IUPAC name of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one (CID 156621368) is 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one.
What is the SMILES notation for 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
The canonical SMILES for 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one is CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O.
What is the InChIKey of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
The InChIKey is VDAXDVLAEBLTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35).
What are the key properties of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one has a molecular weight of 562.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one is sourced from PubChem (CID 156621368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).