6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C64H65ClF6N8O6 — CID 172512941

About 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172512941) has the molecular formula C64H65ClF6N8O6 and a molecular weight of 1191.71 g/mol. Its IUPAC name is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 172512941
• Molecular Formula: C64H65ClF6N8O6
• Molecular Weight: 1191.71 g/mol
• Exact Mass: 1190.46
• IUPAC Name: 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC(C)(C)[C@@H]6CC(F)(F)CN6C)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1
• InChI: InChI=1S/C64H65ClF6N8O6/c1-38-31-50(77(33-40-12-20-44(80-6)21-13-40)34-41-14-22-45(81-7)23-15-41)73-56(53(38)64(69,70)71)51-54(65)58-52-57(55(51)66)74-61(85-62(3,4)49-32-63(67,68)37-76(49)5)75-60(52)79(29-30-84-58)39(2)48-11-10-28-72-59(48)78(35-42-16-24-46(82-8)25-17-42)36-43-18-26-47(83-9)27-19-43/h10-28,31,39,49H,29-30,32-37H2,1-9H3/t39-,49+/m1/s1
• InChIKey: RKNMWFMVYWVSHU-QPJRMWCKSA-N
• XLogP: 14.11
• TPSA: 119.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.71
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172512941) is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC(C)(C)[C@@H]6CC(F)(F)CN6C)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1.

What is the InChIKey of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is RKNMWFMVYWVSHU-QPJRMWCKSA-N. The full InChI is InChI=1S/C64H65ClF6N8O6/c1-38-31-50(77(33-40-12-20-44(80-6)21-13-40)34-41-14-22-45(81-7)23-15-41)73-56(53(38)64(69,70)71)51-54(65)58-52-57(55(51)66)74-61(85-62(3,4)49-32-63(67,68)37-76(49)5)75-60(52)79(29-30-84-58)39(2)48-11-10-28-72-59(48)78(35-42-16-24-46(82-8)25-17-42)36-43-18-26-47(83-9)27-19-43/h10-28,31,39,49H,29-30,32-37H2,1-9H3/t39-,49+/m1/s1.

What are the key properties of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1191.71 g/mol, XLogP of 14.11, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172512941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).