6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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

C61H61ClF4N8O7 — CID 172512971

About 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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 172512971) has the molecular formula C61H61ClF4N8O7 and a molecular weight of 1129.65 g/mol. Its IUPAC name is 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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: 172512971
• Molecular Formula: C61H61ClF4N8O7
• Molecular Weight: 1129.65 g/mol
• Exact Mass: 1128.43
• IUPAC Name: 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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(C[C@H](c2cccnc2N(C)Cc2ccc(OC)cc2)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(OC[C@@H]5COCCN5)nc2c34)cc1
• InChI: InChI=1S/C61H61ClF4N8O7/c1-37-30-49(73(33-40-13-21-45(77-5)22-14-40)34-41-15-23-46(78-6)24-16-41)69-55(52(37)61(64,65)66)50-53(62)57-51-56(54(50)63)70-60(81-36-42-35-79-28-26-67-42)71-59(51)74(27-29-80-57)48(31-38-9-17-43(75-3)18-10-38)47-8-7-25-68-58(47)72(2)32-39-11-19-44(76-4)20-12-39/h7-25,30,42,48,67H,26-29,31-36H2,1-6H3/t42-,48+/m0/s1
• InChIKey: URWSDFKUMYCPRI-KUBFPAMFSA-N
• XLogP: 11.63
• TPSA: 137.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.65
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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 172512971) is 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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(C[C@H](c2cccnc2N(C)Cc2ccc(OC)cc2)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(OC[C@@H]5COCCN5)nc2c34)cc1.

What is the InChIKey of 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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 URWSDFKUMYCPRI-KUBFPAMFSA-N. The full InChI is InChI=1S/C61H61ClF4N8O7/c1-37-30-49(73(33-40-13-21-45(77-5)22-14-40)34-41-15-23-46(78-6)24-16-41)69-55(52(37)61(64,65)66)50-53(62)57-51-56(54(50)63)70-60(81-36-42-35-79-28-26-67-42)71-59(51)74(27-29-80-57)48(31-38-9-17-43(75-3)18-10-38)47-8-7-25-68-58(47)72(2)32-39-11-19-44(76-4)20-12-39/h7-25,30,42,48,67H,26-29,31-36H2,1-6H3/t42-,48+/m0/s1.

What are the key properties of 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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 1129.65 g/mol, XLogP of 11.63, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-chloro-6-fluoro-13-[(1R)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]ethyl]-3-[[(3S)-morpholin-3-yl]methoxy]-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 172512971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).