5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

C53H52ClF6N9O5 — CID 165405745

About 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 165405745) has the molecular formula C53H52ClF6N9O5 and a molecular weight of 1044.50 g/mol. Its IUPAC name is 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
• PubChem CID: 165405745
• Molecular Formula: C53H52ClF6N9O5
• Molecular Weight: 1044.50 g/mol
• Exact Mass: 1043.37
• IUPAC Name: 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncncc2[C@@H](C)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(OC[C@@H]5CC(F)(F)CN5C)nc2c34)cc1
• InChI: InChI=1S/C53H52ClF6N9O5/c1-30-21-40(68(25-33-9-15-37(71-5)16-10-33)26-34-11-17-38(72-6)18-12-34)64-46(43(30)53(58,59)60)41-44(54)48-42-47(45(41)55)65-51(74-27-35-22-52(56,57)28-67(35)3)66-50(42)69(19-20-73-48)31(2)39-24-61-29-63-49(39)62-23-32-7-13-36(70-4)14-8-32/h7-18,21,24,29,31,35H,19-20,22-23,25-28H2,1-6H3,(H,61,62,63)/t31-,35+/m1/s1
• InChIKey: CXAUCTVXQXGKIQ-NQVJXQQZSA-N
• XLogP: 11.12
• TPSA: 132.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.50
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The IUPAC name of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 165405745) is 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The canonical SMILES for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2ncncc2[C@@H](C)N2CCOc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c4nc(OC[C@@H]5CC(F)(F)CN5C)nc2c34)cc1.

What is the InChIKey of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The InChIKey is CXAUCTVXQXGKIQ-NQVJXQQZSA-N. The full InChI is InChI=1S/C53H52ClF6N9O5/c1-30-21-40(68(25-33-9-15-37(71-5)16-10-33)26-34-11-17-38(72-6)18-12-34)64-46(43(30)53(58,59)60)41-44(54)48-42-47(45(41)55)65-51(74-27-35-22-52(56,57)28-67(35)3)66-50(42)69(19-20-73-48)31(2)39-24-61-29-63-49(39)62-23-32-7-13-36(70-4)14-8-32/h7-18,21,24,29,31,35H,19-20,22-23,25-28H2,1-6H3,(H,61,62,63)/t31-,35+/m1/s1.

What are the key properties of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 1044.50 g/mol, XLogP of 11.12, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 165405745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).