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

C38H34ClF3N8O3 — CID 165405748

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

4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine (PubChem CID 165405748) has the molecular formula C38H34ClF3N8O3 and a molecular weight of 743.19 g/mol. Its IUPAC name is 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine.

Molecular Properties

• Compound Name: 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine
• PubChem CID: 165405748
• Molecular Formula: C38H34ClF3N8O3
• Molecular Weight: 743.19 g/mol
• Exact Mass: 742.24
• IUPAC Name: 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3ccnnc3N)n2)cc1
• InChI: InChI=1S/C38H34ClF3N8O3/c1-22-16-30(50(18-23-4-8-26(51-2)9-5-23)19-24-6-10-27(52-3)11-7-24)47-34(32(22)38(40,41)42)28-17-29-31-35(33(28)39)53-15-14-49(37(31)45-21-44-29)20-25-12-13-46-48-36(25)43/h4-13,16-17,21H,14-15,18-20H2,1-3H3,(H2,43,48)
• InChIKey: YDCLNTYYEJOCSC-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 124.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.19
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine (CID 165405748) is 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine.

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

The canonical SMILES for 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3ccnnc3N)n2)cc1.

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

The InChIKey is YDCLNTYYEJOCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF3N8O3/c1-22-16-30(50(18-23-4-8-26(51-2)9-5-23)19-24-6-10-27(52-3)11-7-24)47-34(32(22)38(40,41)42)28-17-29-31-35(33(28)39)53-15-14-49(37(31)45-21-44-29)20-25-12-13-46-48-36(25)43/h4-13,16-17,21H,14-15,18-20H2,1-3H3,(H2,43,48).

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

4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine has a molecular weight of 743.19 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridazin-3-amine is sourced from PubChem (CID 165405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).