2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide

C28H33F2N5O3S — CID 90045177

IUPAC2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)N[C@@H](C)C(C)(C)C)ccc21
InChIInChI=1S/C28H33F2N5O3S/c1-6-23(36)34-13-7-8-18(34)15-35-20-10-9-17(25(37)31-16(2)28(3,4)5)14-19(20)32-27(35)33-26(38)22-12-11-21(39-22)24(29)30/h6,9-12,14,16,18,24H,1,7-8,13,15H2,2-5H3,(H,31,37)(H,32,33,38)/t16-,18+/m0/s1
InChIKeyJYNQMUKMAJGBOH-FUHWJXTLSA-N
MW557.67 g/mol
LogP5.63
Rot. Bonds8

About 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide

2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 90045177) has the molecular formula C28H33F2N5O3S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID90045177
Molecular FormulaC28H33F2N5O3S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Name2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)N[C@@H](C)C(C)(C)C)ccc21
InChIInChI=1S/C28H33F2N5O3S/c1-6-23(36)34-13-7-8-18(34)15-35-20-10-9-17(25(37)31-16(2)28(3,4)5)14-19(20)32-27(35)33-26(38)22-12-11-21(39-22)24(29)30/h6,9-12,14,16,18,24H,1,7-8,13,15H2,2-5H3,(H,31,37)(H,32,33,38)/t16-,18+/m0/s1
InChIKeyJYNQMUKMAJGBOH-FUHWJXTLSA-N
XLogP5.63
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide (CID 90045177) is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide is C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)N[C@@H](C)C(C)(C)C)ccc21.
What is the InChIKey of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is JYNQMUKMAJGBOH-FUHWJXTLSA-N. The full InChI is InChI=1S/C28H33F2N5O3S/c1-6-23(36)34-13-7-8-18(34)15-35-20-10-9-17(25(37)31-16(2)28(3,4)5)14-19(20)32-27(35)33-26(38)22-12-11-21(39-22)24(29)30/h6,9-12,14,16,18,24H,1,7-8,13,15H2,2-5H3,(H,31,37)(H,32,33,38)/t16-,18+/m0/s1.
What are the key properties of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 90045177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).