6-[13-[(5-bromo-3-pyridinyl)methyl]-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

C39H33BrClF3N6O3 — CID 174189549

IUPAC6-[13-[(5-bromo-3-pyridinyl)methyl]-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(Cc3cncc(Br)c3)C=CO4)n2)cc1
InChIInChI=1S/C39H33BrClF3N6O3/c1-23-14-32(50(19-24-4-8-28(51-2)9-5-24)20-25-6-10-29(52-3)11-7-25)48-36(34(23)39(42,43)44)30-16-31-33-37(35(30)41)46-22-47-38(33)49(12-13-53-31)21-26-15-27(40)18-45-17-26/h4-18,46H,19-22H2,1-3H3
InChIKeyCFQAZEDPMOAZIG-UHFFFAOYSA-N
MW806.08 g/mol
LogP9.61
Rot. Bonds10

About 6-[13-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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 174189549) has the molecular formula C39H33BrClF3N6O3 and a molecular weight of 806.08 g/mol. Its IUPAC name is 6-[13-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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 CID174189549
Molecular FormulaC39H33BrClF3N6O3
Molecular Weight806.08 g/mol
Exact Mass804.14
IUPAC Name6-[13-[(5-bromo-3-pyridinyl)methyl]-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(Cc3cncc(Br)c3)C=CO4)n2)cc1
InChIInChI=1S/C39H33BrClF3N6O3/c1-23-14-32(50(19-24-4-8-28(51-2)9-5-24)20-25-6-10-29(52-3)11-7-25)48-36(34(23)39(42,43)44)30-16-31-33-37(35(30)41)46-22-47-38(33)49(12-13-53-31)21-26-15-27(40)18-45-17-26/h4-18,46H,19-22H2,1-3H3
InChIKeyCFQAZEDPMOAZIG-UHFFFAOYSA-N
XLogP9.61
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.08
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[13-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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 174189549) is 6-[13-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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(Cc3cncc(Br)c3)C=CO4)n2)cc1.
What is the InChIKey of 6-[13-[(5-bromo-3-pyridinyl)methyl]-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 CFQAZEDPMOAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BrClF3N6O3/c1-23-14-32(50(19-24-4-8-28(51-2)9-5-24)20-25-6-10-29(52-3)11-7-25)48-36(34(23)39(42,43)44)30-16-31-33-37(35(30)41)46-22-47-38(33)49(12-13-53-31)21-26-15-27(40)18-45-17-26/h4-18,46H,19-22H2,1-3H3.
What are the key properties of 6-[13-[(5-bromo-3-pyridinyl)methyl]-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-[(5-bromo-3-pyridinyl)methyl]-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 806.08 g/mol, XLogP of 9.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(5-bromo-3-pyridinyl)methyl]-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 174189549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).