2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C25H20Cl2FN7O — CID 121399324

IUPAC2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3cc4nc(C)[nH]c4cn3)c(Cl)c2)n1
InChIInChI=1S/C25H20Cl2FN7O/c1-13-31-12-35(34-13)17-7-19(26)24(20(27)8-17)25(36)30-10-18(15-4-3-5-16(28)6-15)21-9-22-23(11-29-21)33-14(2)32-22/h3-9,11-12,18H,10H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyHBMTZXCWRKULKH-UHFFFAOYSA-N
MW524.39 g/mol
LogP5.16
Rot. Bonds6

About 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399324) has the molecular formula C25H20Cl2FN7O and a molecular weight of 524.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121399324
Molecular FormulaC25H20Cl2FN7O
Molecular Weight524.39 g/mol
Exact Mass523.11
IUPAC Name2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3cc4nc(C)[nH]c4cn3)c(Cl)c2)n1
InChIInChI=1S/C25H20Cl2FN7O/c1-13-31-12-35(34-13)17-7-19(26)24(20(27)8-17)25(36)30-10-18(15-4-3-5-16(28)6-15)21-9-22-23(11-29-21)33-14(2)32-22/h3-9,11-12,18H,10H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyHBMTZXCWRKULKH-UHFFFAOYSA-N
XLogP5.16
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399324) is 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3cc4nc(C)[nH]c4cn3)c(Cl)c2)n1.
What is the InChIKey of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is HBMTZXCWRKULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN7O/c1-13-31-12-35(34-13)17-7-19(26)24(20(27)8-17)25(36)30-10-18(15-4-3-5-16(28)6-15)21-9-22-23(11-29-21)33-14(2)32-22/h3-9,11-12,18H,10H2,1-2H3,(H,30,36)(H,32,33).
What are the key properties of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 524.39 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).