5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide

C28H35F2N5O2S — CID 90044057

IUPAC5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNC(C)C(C)(C)C)ccc21
InChIInChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)
InChIKeyNXTKFBGDLDPFLB-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.99
Rot. Bonds9

About 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 90044057) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID90044057
Molecular FormulaC28H35F2N5O2S
Molecular Weight543.68 g/mol
Exact Mass543.25
IUPAC Name5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNC(C)C(C)(C)C)ccc21
InChIInChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)
InChIKeyNXTKFBGDLDPFLB-UHFFFAOYSA-N
XLogP5.99
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.99
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 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 90044057) is 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNC(C)C(C)(C)C)ccc21.
What is the InChIKey of 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is NXTKFBGDLDPFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37).
What are the key properties of 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-[(3,3-dimethylbutan-2-ylamino)methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90044057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).