6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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

C40H36ClF3N6O3S — CID 174189685

About 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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 174189685) has the molecular formula C40H36ClF3N6O3S and a molecular weight of 773.28 g/mol. Its IUPAC name is 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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: 174189685
• Molecular Formula: C40H36ClF3N6O3S
• Molecular Weight: 773.28 g/mol
• Exact Mass: 772.22
• IUPAC Name: 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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(Cc3cncc(SC)c3)C=CO4)n2)cc1
• InChI: InChI=1S/C40H36ClF3N6O3S/c1-24-15-33(50(20-25-5-9-28(51-2)10-6-25)21-26-7-11-29(52-3)12-8-26)48-37(35(24)40(42,43)44)31-17-32-34-38(36(31)41)46-23-47-39(34)49(13-14-53-32)22-27-16-30(54-4)19-45-18-27/h5-19,46H,20-23H2,1-4H3
• InChIKey: OFDDTUKXATWRAY-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 84.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.28
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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 174189685) is 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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(Cc3cncc(SC)c3)C=CO4)n2)cc1.

What is the InChIKey of 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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 OFDDTUKXATWRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF3N6O3S/c1-24-15-33(50(20-25-5-9-28(51-2)10-6-25)21-26-7-11-29(52-3)12-8-26)48-37(35(24)40(42,43)44)31-17-32-34-38(36(31)41)46-23-47-39(34)49(13-14-53-32)22-27-16-30(54-4)19-45-18-27/h5-19,46H,20-23H2,1-4H3.

What are the key properties of 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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 773.28 g/mol, XLogP of 9.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-13-[(5-methylsulfanyl-3-pyridinyl)methyl]-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 174189685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).