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

C27H31F2N5O3S — CID 73332600

IUPAC2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-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)NCC(C)(C)C)ccc21
InChIInChI=1S/C27H31F2N5O3S/c1-5-22(35)33-12-6-7-17(33)14-34-19-9-8-16(24(36)30-15-27(2,3)4)13-18(19)31-26(34)32-25(37)21-11-10-20(38-21)23(28)29/h5,8-11,13,17,23H,1,6-7,12,14-15H2,2-4H3,(H,30,36)(H,31,32,37)/t17-/m0/s1
InChIKeyWEOZZCRYSSUDTA-KRWDZBQOSA-N
MW543.64 g/mol
LogP5.24
Rot. Bonds8

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

2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 73332600) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID73332600
Molecular FormulaC27H31F2N5O3S
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-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)NCC(C)(C)C)ccc21
InChIInChI=1S/C27H31F2N5O3S/c1-5-22(35)33-12-6-7-17(33)14-34-19-9-8-16(24(36)30-15-27(2,3)4)13-18(19)31-26(34)32-25(37)21-11-10-20(38-21)23(28)29/h5,8-11,13,17,23H,1,6-7,12,14-15H2,2-4H3,(H,30,36)(H,31,32,37)/t17-/m0/s1
InChIKeyWEOZZCRYSSUDTA-KRWDZBQOSA-N
XLogP5.24
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.24
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-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide (CID 73332600) is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-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)NCC(C)(C)C)ccc21.
What is the InChIKey of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is WEOZZCRYSSUDTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-5-22(35)33-12-6-7-17(33)14-34-19-9-8-16(24(36)30-15-27(2,3)4)13-18(19)31-26(34)32-25(37)21-11-10-20(38-21)23(28)29/h5,8-11,13,17,23H,1,6-7,12,14-15H2,2-4H3,(H,30,36)(H,31,32,37)/t17-/m0/s1.
What are the key properties of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 5.24, 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-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 73332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).