[5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid

C41H37ClF3N7O5 — CID 174189582

About [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid

[5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid (PubChem CID 174189582) has the molecular formula C41H37ClF3N7O5 and a molecular weight of 800.24 g/mol. Its IUPAC name is [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid
• PubChem CID: 174189582
• Molecular Formula: C41H37ClF3N7O5
• Molecular Weight: 800.24 g/mol
• Exact Mass: 799.25
• IUPAC Name: [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(Cc3cncc(N(C)C(=O)O)c3)C=CO4)n2)cc1
• InChI: InChI=1S/C41H37ClF3N7O5/c1-24-15-33(52(20-25-5-9-29(55-3)10-6-25)21-26-7-11-30(56-4)12-8-26)49-37(35(24)41(43,44)45)31-17-32-34-38(36(31)42)47-23-48-39(34)51(13-14-57-32)22-27-16-28(19-46-18-27)50(2)40(53)54/h5-19,47H,20-23H2,1-4H3,(H,53,54)
• InChIKey: PWUDJIDWUPZRNB-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 124.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.24
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid (CID 174189582) is [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid.

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

The canonical SMILES for [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(Cc3cncc(N(C)C(=O)O)c3)C=CO4)n2)cc1.

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

The InChIKey is PWUDJIDWUPZRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClF3N7O5/c1-24-15-33(52(20-25-5-9-29(55-3)10-6-25)21-26-7-11-30(56-4)12-8-26)49-37(35(24)41(43,44)45)31-17-32-34-38(36(31)42)47-23-48-39(34)51(13-14-57-32)22-27-16-28(19-46-18-27)50(2)40(53)54/h5-19,47H,20-23H2,1-4H3,(H,53,54).

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

[5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid has a molecular weight of 800.24 g/mol, XLogP of 8.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]methyl]-3-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 174189582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).