2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide

C19H14F2N6OS — CID 145039648

IUPAC2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C19H14F2N6OS/c20-16(21)17-25-14-7-2-11(10-15(14)26-17)18(28)24-12-3-5-13(6-4-12)29-27-19-22-8-1-9-23-19/h1-10,16H,(H,24,28)(H,25,26)(H,22,23,27)
InChIKeyLCEQBQQMRSYNFN-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.66
Rot. Bonds6

About 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 145039648) has the molecular formula C19H14F2N6OS and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID145039648
Molecular FormulaC19H14F2N6OS
Molecular Weight412.43 g/mol
Exact Mass412.09
IUPAC Name2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C19H14F2N6OS/c20-16(21)17-25-14-7-2-11(10-15(14)26-17)18(28)24-12-3-5-13(6-4-12)29-27-19-22-8-1-9-23-19/h1-10,16H,(H,24,28)(H,25,26)(H,22,23,27)
InChIKeyLCEQBQQMRSYNFN-UHFFFAOYSA-N
XLogP4.66
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(difluoromethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 56563825
4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
CID 145039658
N-(4-acetamidophenyl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765669
2-(difluoromethyl)-N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 56561489
2-methoxyethyl N-[3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]carbamate
CID 56561529
2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide
CID 166899770
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 75391625
N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide
CID 145039639
3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 167851863
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]thiadiazole-4-carboxamide
CID 75391622
2-(difluoromethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 56561316
4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (CID 145039648) is 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(SNc2ncccn2)cc1)c1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is LCEQBQQMRSYNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6OS/c20-16(21)17-25-14-7-2-11(10-15(14)26-17)18(28)24-12-3-5-13(6-4-12)29-27-19-22-8-1-9-23-19/h1-10,16H,(H,24,28)(H,25,26)(H,22,23,27).
What are the key properties of 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 145039648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).