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

C39H34ClF4N7O3 — CID 165405697

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

6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405697) has the molecular formula C39H34ClF4N7O3 and a molecular weight of 760.19 g/mol. Its IUPAC name is 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 165405697
• Molecular Formula: C39H34ClF4N7O3
• Molecular Weight: 760.19 g/mol
• Exact Mass: 759.23
• IUPAC Name: 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cc(F)cnc3N)n2)cc1
• InChI: InChI=1S/C39H34ClF4N7O3/c1-22-14-31(51(18-23-4-8-27(52-2)9-5-23)19-24-6-10-28(53-3)11-7-24)49-35(33(22)39(42,43)44)29-16-30-32-36(34(29)40)54-13-12-50(38(32)48-21-47-30)20-25-15-26(41)17-46-37(25)45/h4-11,14-17,21H,12-13,18-20H2,1-3H3,(H2,45,46)
• InChIKey: PJLUPYNZTSQQRY-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 111.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.19
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405697) is 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cc(F)cnc3N)n2)cc1.

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

The InChIKey is PJLUPYNZTSQQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF4N7O3/c1-22-14-31(51(18-23-4-8-27(52-2)9-5-23)19-24-6-10-28(53-3)11-7-24)49-35(33(22)39(42,43)44)29-16-30-32-36(34(29)40)54-13-12-50(38(32)48-21-47-30)20-25-15-26(41)17-46-37(25)45/h4-11,14-17,21H,12-13,18-20H2,1-3H3,(H2,45,46).

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

6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 760.19 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).