N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C25H17ClF3N5O — CID 11605671

IUPACN-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1
InChIInChI=1S/C25H17ClF3N5O/c1-14-17(6-9-22(30-14)25(27,28)29)24(35)31-15-4-7-19(26)18(12-15)23-32-20-8-5-16(13-21(20)33-23)34-10-2-3-11-34/h2-13H,1H3,(H,31,35)(H,32,33)
InChIKeyGZXZWQGHEWNBSG-UHFFFAOYSA-N
MW495.89 g/mol
LogP6.65
Rot. Bonds4

About N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 11605671) has the molecular formula C25H17ClF3N5O and a molecular weight of 495.89 g/mol. Its IUPAC name is N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID11605671
Molecular FormulaC25H17ClF3N5O
Molecular Weight495.89 g/mol
Exact Mass495.11
IUPAC NameN-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1
InChIInChI=1S/C25H17ClF3N5O/c1-14-17(6-9-22(30-14)25(27,28)29)24(35)31-15-4-7-19(26)18(12-15)23-32-20-8-5-16(13-21(20)33-23)34-10-2-3-11-34/h2-13H,1H3,(H,31,35)(H,32,33)
InChIKeyGZXZWQGHEWNBSG-UHFFFAOYSA-N
XLogP6.65
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 11605671) is N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1.
What is the InChIKey of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GZXZWQGHEWNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O/c1-14-17(6-9-22(30-14)25(27,28)29)24(35)31-15-4-7-19(26)18(12-15)23-32-20-8-5-16(13-21(20)33-23)34-10-2-3-11-34/h2-13H,1H3,(H,31,35)(H,32,33).
What are the key properties of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11605671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).