6-[13-[1-(5-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 174189559

IUPAC6-[13-[1-(5-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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cncc(N)c3)C=CO4)n2)cc1
InChIInChI=1S/C40H37ClF3N7O3/c1-23-15-33(50(20-25-5-9-29(52-3)10-6-25)21-26-7-11-30(53-4)12-8-26)49-37(35(23)40(42,43)44)31-17-32-34-38(36(31)41)47-22-48-39(34)51(13-14-54-32)24(2)27-16-28(45)19-46-18-27/h5-19,24,47H,20-22,45H2,1-4H3
InChIKeyDSSWIKOTYFSEPK-UHFFFAOYSA-N
MW756.23 g/mol
LogP8.99
Rot. Bonds10

About 6-[13-[1-(5-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-(5-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 174189559) has the molecular formula C40H37ClF3N7O3 and a molecular weight of 756.23 g/mol. Its IUPAC name is 6-[13-[1-(5-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 Name6-[13-[1-(5-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 CID174189559
Molecular FormulaC40H37ClF3N7O3
Molecular Weight756.23 g/mol
Exact Mass755.26
IUPAC Name6-[13-[1-(5-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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cncc(N)c3)C=CO4)n2)cc1
InChIInChI=1S/C40H37ClF3N7O3/c1-23-15-33(50(20-25-5-9-29(52-3)10-6-25)21-26-7-11-30(53-4)12-8-26)49-37(35(23)40(42,43)44)31-17-32-34-38(36(31)41)47-22-48-39(34)51(13-14-54-32)24(2)27-16-28(45)19-46-18-27/h5-19,24,47H,20-22,45H2,1-4H3
InChIKeyDSSWIKOTYFSEPK-UHFFFAOYSA-N
XLogP8.99
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.23
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[1-(5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[1-(5-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-(5-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 174189559) is 6-[13-[1-(5-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-(5-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-(5-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)c3cncc(N)c3)C=CO4)n2)cc1.
What is the InChIKey of 6-[13-[1-(5-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 DSSWIKOTYFSEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClF3N7O3/c1-23-15-33(50(20-25-5-9-29(52-3)10-6-25)21-26-7-11-30(53-4)12-8-26)49-37(35(23)40(42,43)44)31-17-32-34-38(36(31)41)47-22-48-39(34)51(13-14-54-32)24(2)27-16-28(45)19-46-18-27/h5-19,24,47H,20-22,45H2,1-4H3.
What are the key properties of 6-[13-[1-(5-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-(5-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-(5-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 174189559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).