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

C55H54ClF5N8O4 — CID 174189966

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

(8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 174189966) has the molecular formula C55H54ClF5N8O4 and a molecular weight of 1021.53 g/mol. Its IUPAC name is (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

• Compound Name: (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine
• PubChem CID: 174189966
• Molecular Formula: C55H54ClF5N8O4
• Molecular Weight: 1021.53 g/mol
• Exact Mass: 1020.39
• IUPAC Name: (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6C[C@@H](F)CN6C)nc5c3F)N([C@@H]3CCCc5ccnc(NCc6ccccc6)c53)CCO4)n2)cc1
• InChI: InChI=1S/C55H54ClF5N8O4/c1-32-25-42(68(28-34-13-17-39(70-3)18-14-34)29-35-15-19-40(71-4)20-16-35)64-49(46(32)55(59,60)61)44-47(56)51-45-50(48(44)58)65-54(73-31-38-26-37(57)30-67(38)2)66-53(45)69(23-24-72-51)41-12-8-11-36-21-22-62-52(43(36)41)63-27-33-9-6-5-7-10-33/h5-7,9-10,13-22,25,37-38,41H,8,11-12,23-24,26-31H2,1-4H3,(H,62,63)/t37-,38+,41-/m1/s1
• InChIKey: MFRBPLLCUOQLIU-PBKAFIKFSA-N
• XLogP: 11.74
• TPSA: 110.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.53
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 174189966) is (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine.

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

The canonical SMILES for (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6C[C@@H](F)CN6C)nc5c3F)N([C@@H]3CCCc5ccnc(NCc6ccccc6)c53)CCO4)n2)cc1.

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

The InChIKey is MFRBPLLCUOQLIU-PBKAFIKFSA-N. The full InChI is InChI=1S/C55H54ClF5N8O4/c1-32-25-42(68(28-34-13-17-39(70-3)18-14-34)29-35-15-19-40(71-4)20-16-35)64-49(46(32)55(59,60)61)44-47(56)51-45-50(48(44)58)65-54(73-31-38-26-37(57)30-67(38)2)66-53(45)69(23-24-72-51)41-12-8-11-36-21-22-62-52(43(36)41)63-27-33-9-6-5-7-10-33/h5-7,9-10,13-22,25,37-38,41H,8,11-12,23-24,26-31H2,1-4H3,(H,62,63)/t37-,38+,41-/m1/s1.

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

(8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 1021.53 g/mol, XLogP of 11.74, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-N-benzyl-8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 174189966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).