[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid

C48H49ClF4N8O8S — CID 174189750

About [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid

[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid (PubChem CID 174189750) has the molecular formula C48H49ClF4N8O8S and a molecular weight of 1009.48 g/mol. Its IUPAC name is [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
• PubChem CID: 174189750
• Molecular Formula: C48H49ClF4N8O8S
• Molecular Weight: 1009.48 g/mol
• Exact Mass: 1008.30
• IUPAC Name: [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OCC6CCN(S(C)(=O)=O)CC6)nc5c3F)N([C@H](C)c3cccnc3NC(=O)O)CCO4)n2)cc1
• InChI: InChI=1S/C48H49ClF4N8O8S/c1-27-23-35(59(24-29-8-12-32(66-3)13-9-29)25-30-10-14-33(67-4)15-11-30)55-41(38(27)48(51,52)53)36-39(49)43-37-42(40(36)50)56-46(69-26-31-16-19-60(20-17-31)70(5,64)65)58-45(37)61(21-22-68-43)28(2)34-7-6-18-54-44(34)57-47(62)63/h6-15,18,23,28,31H,16-17,19-22,24-26H2,1-5H3,(H,54,57)(H,62,63)/t28-/m1/s1
• InChIKey: IJRBRDPRFFURFF-MUUNZHRXSA-N
• XLogP: 9.53
• TPSA: 181.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.48
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid (CID 174189750) is [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid.

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

The canonical SMILES for [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OCC6CCN(S(C)(=O)=O)CC6)nc5c3F)N([C@H](C)c3cccnc3NC(=O)O)CCO4)n2)cc1.

What is the InChIKey of [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?

The InChIKey is IJRBRDPRFFURFF-MUUNZHRXSA-N. The full InChI is InChI=1S/C48H49ClF4N8O8S/c1-27-23-35(59(24-29-8-12-32(66-3)13-9-29)25-30-10-14-33(67-4)15-11-30)55-41(38(27)48(51,52)53)36-39(49)43-37-42(40(36)50)56-46(69-26-31-16-19-60(20-17-31)70(5,64)65)58-45(37)61(21-22-68-43)28(2)34-7-6-18-54-44(34)57-47(62)63/h6-15,18,23,28,31H,16-17,19-22,24-26H2,1-5H3,(H,54,57)(H,62,63)/t28-/m1/s1.

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

[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid has a molecular weight of 1009.48 g/mol, XLogP of 9.53, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 174189750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).