2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile

C41H34BrClF3N7O3 — CID 165405873

About 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile

2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile (PubChem CID 165405873) has the molecular formula C41H34BrClF3N7O3 and a molecular weight of 845.12 g/mol. Its IUPAC name is 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile
• PubChem CID: 165405873
• Molecular Formula: C41H34BrClF3N7O3
• Molecular Weight: 845.12 g/mol
• Exact Mass: 843.15
• IUPAC Name: 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OC[C@H](CC#N)N5Cc3cccnc3Br)n2)cc1
• InChI: InChI=1S/C41H34BrClF3N7O3/c1-24-17-33(52(19-25-6-10-29(54-2)11-7-25)20-26-8-12-30(55-3)13-9-26)51-37(35(24)41(44,45)46)31-18-32-34-38(36(31)43)56-22-28(14-15-47)53(40(34)50-23-49-32)21-27-5-4-16-48-39(27)42/h4-13,16-18,23,28H,14,19-22H2,1-3H3/t28-/m0/s1
• InChIKey: UOUDUMFKNCSZNK-NDEPHWFRSA-N
• XLogP: 9.74
• TPSA: 109.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.12
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile?

The IUPAC name of 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile (CID 165405873) is 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile.

What is the SMILES notation for 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile?

The canonical SMILES for 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OC[C@H](CC#N)N5Cc3cccnc3Br)n2)cc1.

What is the InChIKey of 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile?

The InChIKey is UOUDUMFKNCSZNK-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H34BrClF3N7O3/c1-24-17-33(52(19-25-6-10-29(54-2)11-7-25)20-26-8-12-30(55-3)13-9-26)51-37(35(24)41(44,45)46)31-18-32-34-38(36(31)43)56-22-28(14-15-47)53(40(34)50-23-49-32)21-27-5-4-16-48-39(27)42/h4-13,16-18,23,28H,14,19-22H2,1-3H3/t28-/m0/s1.

What are the key properties of 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile?

2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile has a molecular weight of 845.12 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12S)-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(2-bromo-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]acetonitrile is sourced from PubChem (CID 165405873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).