N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide

C27H26ClF2N5O2 — CID 118466587

IUPACN-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide
SMILESCCn1c(-c2ccc(Cl)cc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21
InChIInChI=1S/C27H26ClF2N5O2/c1-4-35-22-10-9-19(12-21(22)34-25(35)17-5-7-18(28)8-6-17)33-27(37)20-11-16(13-31-23(20)24(29)30)14-32-26(36)15(2)3/h5-13,15,24H,4,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFVFFBSMJPITPJY-UHFFFAOYSA-N
MW525.99 g/mol
LogP6.23
Rot. Bonds8

About N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide

N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide (PubChem CID 118466587) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide
PubChem CID118466587
Molecular FormulaC27H26ClF2N5O2
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC NameN-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide
SMILESCCn1c(-c2ccc(Cl)cc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21
InChIInChI=1S/C27H26ClF2N5O2/c1-4-35-22-10-9-19(12-21(22)34-25(35)17-5-7-18(28)8-6-17)33-27(37)20-11-16(13-31-23(20)24(29)30)14-32-26(36)15(2)3/h5-13,15,24H,4,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFVFFBSMJPITPJY-UHFFFAOYSA-N
XLogP6.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide (CID 118466587) is N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide is CCn1c(-c2ccc(Cl)cc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
The InChIKey is FVFFBSMJPITPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-4-35-22-10-9-19(12-21(22)34-25(35)17-5-7-18(28)8-6-17)33-27(37)20-11-16(13-31-23(20)24(29)30)14-32-26(36)15(2)3/h5-13,15,24H,4,14H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118466587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).