6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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

C40H36ClF4N7O3 — CID 174189567

IUPAC6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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(-c3c(F)c4c5c(c3Cl)NCN=C5N(C(C)c3cccnc3N)C=CO4)n2)cc1
InChIInChI=1S/C40H36ClF4N7O3/c1-22-18-29(51(19-24-7-11-26(53-3)12-8-24)20-25-9-13-27(54-4)14-10-25)50-35(32(22)40(43,44)45)30-33(41)36-31-37(34(30)42)55-17-16-52(39(31)49-21-48-36)23(2)28-6-5-15-47-38(28)46/h5-18,23,48H,19-21H2,1-4H3,(H2,46,47)
InChIKeyHHTSISVKQXYJRD-UHFFFAOYSA-N
MW774.22 g/mol
LogP9.13
Rot. Bonds10

About 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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-8-fluoro-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 174189567) has the molecular formula C40H36ClF4N7O3 and a molecular weight of 774.22 g/mol. Its IUPAC name is 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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 CID174189567
Molecular FormulaC40H36ClF4N7O3
Molecular Weight774.22 g/mol
Exact Mass773.25
IUPAC Name6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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(-c3c(F)c4c5c(c3Cl)NCN=C5N(C(C)c3cccnc3N)C=CO4)n2)cc1
InChIInChI=1S/C40H36ClF4N7O3/c1-22-18-29(51(19-24-7-11-26(53-3)12-8-24)20-25-9-13-27(54-4)14-10-25)50-35(32(22)40(43,44)45)30-33(41)36-31-37(34(30)42)55-17-16-52(39(31)49-21-48-36)23(2)28-6-5-15-47-38(28)46/h5-18,23,48H,19-21H2,1-4H3,(H2,46,47)
InChIKeyHHTSISVKQXYJRD-UHFFFAOYSA-N
XLogP9.13
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.22
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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-8-fluoro-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 174189567) is 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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-8-fluoro-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-8-fluoro-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(-c3c(F)c4c5c(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-8-fluoro-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 HHTSISVKQXYJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF4N7O3/c1-22-18-29(51(19-24-7-11-26(53-3)12-8-24)20-25-9-13-27(54-4)14-10-25)50-35(32(22)40(43,44)45)30-33(41)36-31-37(34(30)42)55-17-16-52(39(31)49-21-48-36)23(2)28-6-5-15-47-38(28)46/h5-18,23,48H,19-21H2,1-4H3,(H2,46,47).
What are the key properties of 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-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-8-fluoro-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 774.22 g/mol, XLogP of 9.13, 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-8-fluoro-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 174189567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).