3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine

C41H40ClF3N8O3 — CID 174189561

IUPAC3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine
SMILESCNc1cnc(N)c(C(C)N2C=COc3cc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)c1
InChIInChI=1S/C41H40ClF3N8O3/c1-23-16-33(52(20-25-6-10-28(54-4)11-7-25)21-26-8-12-29(55-5)13-9-26)51-37(35(23)41(43,44)45)31-18-32-34-38(36(31)42)49-22-50-40(34)53(14-15-56-32)24(2)30-17-27(47-3)19-48-39(30)46/h6-19,24,47,49H,20-22H2,1-5H3,(H2,46,48)
InChIKeyWAAWLLVHYAZSNP-UHFFFAOYSA-N
MW785.27 g/mol
LogP9.03
Rot. Bonds11

About 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine

3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine (PubChem CID 174189561) has the molecular formula C41H40ClF3N8O3 and a molecular weight of 785.27 g/mol. Its IUPAC name is 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine
PubChem CID174189561
Molecular FormulaC41H40ClF3N8O3
Molecular Weight785.27 g/mol
Exact Mass784.29
IUPAC Name3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine
SMILESCNc1cnc(N)c(C(C)N2C=COc3cc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)c1
InChIInChI=1S/C41H40ClF3N8O3/c1-23-16-33(52(20-25-6-10-28(54-4)11-7-25)21-26-8-12-29(55-5)13-9-26)51-37(35(23)41(43,44)45)31-18-32-34-38(36(31)42)49-22-50-40(34)53(14-15-56-32)24(2)30-17-27(47-3)19-48-39(30)46/h6-19,24,47,49H,20-22H2,1-5H3,(H2,46,48)
InChIKeyWAAWLLVHYAZSNP-UHFFFAOYSA-N
XLogP9.03
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.27
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine?
The IUPAC name of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine (CID 174189561) is 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine.
What is the SMILES notation for 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine?
The canonical SMILES for 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine is CNc1cnc(N)c(C(C)N2C=COc3cc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)c1.
What is the InChIKey of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine?
The InChIKey is WAAWLLVHYAZSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClF3N8O3/c1-23-16-33(52(20-25-6-10-28(54-4)11-7-25)21-26-8-12-29(55-5)13-9-26)51-37(35(23)41(43,44)45)31-18-32-34-38(36(31)42)49-22-50-40(34)53(14-15-56-32)24(2)30-17-27(47-3)19-48-39(30)46/h6-19,24,47,49H,20-22H2,1-5H3,(H2,46,48).
What are the key properties of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine?
3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine has a molecular weight of 785.27 g/mol, XLogP of 9.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine is sourced from PubChem (CID 174189561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).