6-[13-[(2-amino-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

C39H35ClF3N7O3 — CID 165405898

IUPAC6-[13-[(2-amino-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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cccnc3N)n2)cc1
InChIInChI=1S/C39H35ClF3N7O3/c1-23-17-31(50(19-24-6-10-27(51-2)11-7-24)20-25-8-12-28(52-3)13-9-25)48-35(33(23)39(41,42)43)29-18-30-32-36(34(29)40)53-16-15-49(38(32)47-22-46-30)21-26-5-4-14-45-37(26)44/h4-14,17-18,22H,15-16,19-21H2,1-3H3,(H2,44,45)
InChIKeyIVPJKBLRJMEEPD-UHFFFAOYSA-N
MW742.20 g/mol
LogP8.27
Rot. Bonds10

About 6-[13-[(2-amino-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-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 165405898) has the molecular formula C39H35ClF3N7O3 and a molecular weight of 742.20 g/mol. Its IUPAC name is 6-[13-[(2-amino-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 Name6-[13-[(2-amino-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 CID165405898
Molecular FormulaC39H35ClF3N7O3
Molecular Weight742.20 g/mol
Exact Mass741.24
IUPAC Name6-[13-[(2-amino-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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5Cc3cccnc3N)n2)cc1
InChIInChI=1S/C39H35ClF3N7O3/c1-23-17-31(50(19-24-6-10-27(51-2)11-7-24)20-25-8-12-28(52-3)13-9-25)48-35(33(23)39(41,42)43)29-18-30-32-36(34(29)40)53-16-15-49(38(32)47-22-46-30)21-26-5-4-14-45-37(26)44/h4-14,17-18,22H,15-16,19-21H2,1-3H3,(H2,44,45)
InChIKeyIVPJKBLRJMEEPD-UHFFFAOYSA-N
XLogP8.27
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.20
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[(2-amino-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(2-amino-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-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 165405898) is 6-[13-[(2-amino-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-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-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)OCCN5Cc3cccnc3N)n2)cc1.
What is the InChIKey of 6-[13-[(2-amino-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 IVPJKBLRJMEEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClF3N7O3/c1-23-17-31(50(19-24-6-10-27(51-2)11-7-24)20-25-8-12-28(52-3)13-9-25)48-35(33(23)39(41,42)43)29-18-30-32-36(34(29)40)53-16-15-49(38(32)47-22-46-30)21-26-5-4-14-45-37(26)44/h4-14,17-18,22H,15-16,19-21H2,1-3H3,(H2,44,45).
What are the key properties of 6-[13-[(2-amino-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-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 742.20 g/mol, XLogP of 8.27, 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-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 165405898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).