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

C40H37ClF3N7O3 — CID 174189591

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

6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189591) has the molecular formula C40H37ClF3N7O3 and a molecular weight of 756.23 g/mol. Its IUPAC name is 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174189591
• Molecular Formula: C40H37ClF3N7O3
• Molecular Weight: 756.23 g/mol
• Exact Mass: 755.26
• IUPAC Name: 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-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(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cccnc3N)C=CO4)n2)cc1
• InChI: InChI=1S/C40H37ClF3N7O3/c1-23-18-32(50(20-25-7-11-27(52-3)12-8-25)21-26-9-13-28(53-4)14-10-26)49-36(34(23)40(42,43)44)30-19-31-33-37(35(30)41)47-22-48-39(33)51(16-17-54-31)24(2)29-6-5-15-46-38(29)45/h5-19,24,47H,20-22H2,1-4H3,(H2,45,46)
• InChIKey: MQCUAGVSIDJQPS-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.23
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189591) is 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-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(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cccnc3N)C=CO4)n2)cc1.

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

The InChIKey is MQCUAGVSIDJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClF3N7O3/c1-23-18-32(50(20-25-7-11-27(52-3)12-8-25)21-26-9-13-28(53-4)14-10-26)49-36(34(23)40(42,43)44)30-19-31-33-37(35(30)41)47-22-48-39(33)51(16-17-54-31)24(2)29-6-5-15-46-38(29)45/h5-19,24,47H,20-22H2,1-4H3,(H2,45,46).

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

6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 756.23 g/mol, XLogP of 8.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).