6-[13-[(2-amino-5-chloro-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

C39H34Cl2F3N7O3 — CID 165405677

IUPAC6-[13-[(2-amino-5-chloro-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)OCCN5Cc3cc(Cl)cnc3N)n2)cc1
InChIInChI=1S/C39H34Cl2F3N7O3/c1-22-14-31(51(18-23-4-8-27(52-2)9-5-23)19-24-6-10-28(53-3)11-7-24)49-35(33(22)39(42,43)44)29-16-30-32-36(34(29)41)54-13-12-50(38(32)48-21-47-30)20-25-15-26(40)17-46-37(25)45/h4-11,14-17,21H,12-13,18-20H2,1-3H3,(H2,45,46)
InChIKeyMPKNZINNUFURPP-UHFFFAOYSA-N
MW776.65 g/mol
LogP8.93
Rot. Bonds10

About 6-[13-[(2-amino-5-chloro-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-5-chloro-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 165405677) has the molecular formula C39H34Cl2F3N7O3 and a molecular weight of 776.65 g/mol. Its IUPAC name is 6-[13-[(2-amino-5-chloro-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-5-chloro-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 CID165405677
Molecular FormulaC39H34Cl2F3N7O3
Molecular Weight776.65 g/mol
Exact Mass775.21
IUPAC Name6-[13-[(2-amino-5-chloro-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)OCCN5Cc3cc(Cl)cnc3N)n2)cc1
InChIInChI=1S/C39H34Cl2F3N7O3/c1-22-14-31(51(18-23-4-8-27(52-2)9-5-23)19-24-6-10-28(53-3)11-7-24)49-35(33(22)39(42,43)44)29-16-30-32-36(34(29)41)54-13-12-50(38(32)48-21-47-30)20-25-15-26(40)17-46-37(25)45/h4-11,14-17,21H,12-13,18-20H2,1-3H3,(H2,45,46)
InChIKeyMPKNZINNUFURPP-UHFFFAOYSA-N
XLogP8.93
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.65
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[(2-amino-5-chloro-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-5-chloro-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-5-chloro-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 165405677) is 6-[13-[(2-amino-5-chloro-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-5-chloro-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-5-chloro-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)OCCN5Cc3cc(Cl)cnc3N)n2)cc1.
What is the InChIKey of 6-[13-[(2-amino-5-chloro-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 MPKNZINNUFURPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2F3N7O3/c1-22-14-31(51(18-23-4-8-27(52-2)9-5-23)19-24-6-10-28(53-3)11-7-24)49-35(33(22)39(42,43)44)29-16-30-32-36(34(29)41)54-13-12-50(38(32)48-21-47-30)20-25-15-26(40)17-46-37(25)45/h4-11,14-17,21H,12-13,18-20H2,1-3H3,(H2,45,46).
What are the key properties of 6-[13-[(2-amino-5-chloro-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-5-chloro-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 776.65 g/mol, XLogP of 8.93, 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-5-chloro-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 165405677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).