[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid

C47H44ClF4N7O7 — CID 174189838

About [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid

[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid (PubChem CID 174189838) has the molecular formula C47H44ClF4N7O7 and a molecular weight of 930.36 g/mol. Its IUPAC name is [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
• PubChem CID: 174189838
• Molecular Formula: C47H44ClF4N7O7
• Molecular Weight: 930.36 g/mol
• Exact Mass: 929.29
• IUPAC Name: [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c4c5c(c3Cl)NCN=C5N(C(C)c3cccnc3NC(=O)O)C=C(OCC35CC(CO3)C5)O4)n2)cc1
• InChI: InChI=1S/C47H44ClF4N7O7/c1-25-16-33(58(19-27-7-11-30(62-3)12-8-27)20-28-9-13-31(63-4)14-10-28)56-40(37(25)47(50,51)52)35-38(48)41-36-42(39(35)49)66-34(64-23-46-17-29(18-46)22-65-46)21-59(44(36)55-24-54-41)26(2)32-6-5-15-53-43(32)57-45(60)61/h5-16,21,26,29,54H,17-20,22-24H2,1-4H3,(H,53,57)(H,60,61)
• InChIKey: MQFNHQZCLLGLFK-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 152.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.36
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?

The IUPAC name of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid (CID 174189838) is [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?

The canonical SMILES for [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c4c5c(c3Cl)NCN=C5N(C(C)c3cccnc3NC(=O)O)C=C(OCC35CC(CO3)C5)O4)n2)cc1.

What is the InChIKey of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?

The InChIKey is MQFNHQZCLLGLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44ClF4N7O7/c1-25-16-33(58(19-27-7-11-30(62-3)12-8-27)20-28-9-13-31(63-4)14-10-28)56-40(37(25)47(50,51)52)35-38(48)41-36-42(39(35)49)66-34(64-23-46-17-29(18-46)22-65-46)21-59(44(36)55-24-54-41)26(2)32-6-5-15-53-43(32)57-45(60)61/h5-16,21,26,29,54H,17-20,22-24H2,1-4H3,(H,53,57)(H,60,61).

What are the key properties of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?

[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid has a molecular weight of 930.36 g/mol, XLogP of 10.16, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-(2-oxabicyclo[2.1.1]hexan-1-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 174189838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).