5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide

C28H35F2N5O2S — CID 126737327

IUPAC5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C28H35F2N5O2S/c1-6-24(36)32-18-8-9-19(14-18)35-21-10-7-17(15-31-16(2)28(3,4)5)13-20(21)33-27(35)34-26(37)23-12-11-22(38-23)25(29)30/h6-7,10-13,16,18-19,25,31H,1,8-9,14-15H2,2-5H3,(H,32,36)(H,33,34,37)/t16-,18-,19+/m0/s1
InChIKeyRQHPEGYBWYMSLE-YTQUADARSA-N
MW543.68 g/mol
LogP6.21
Rot. Bonds9

About 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737327) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737327
Molecular FormulaC28H35F2N5O2S
Molecular Weight543.68 g/mol
Exact Mass543.25
IUPAC Name5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C28H35F2N5O2S/c1-6-24(36)32-18-8-9-19(14-18)35-21-10-7-17(15-31-16(2)28(3,4)5)13-20(21)33-27(35)34-26(37)23-12-11-22(38-23)25(29)30/h6-7,10-13,16,18-19,25,31H,1,8-9,14-15H2,2-5H3,(H,32,36)(H,33,34,37)/t16-,18-,19+/m0/s1
InChIKeyRQHPEGYBWYMSLE-YTQUADARSA-N
XLogP6.21
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.21
H-Bond Donors ≤ 53
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-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737327) is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is RQHPEGYBWYMSLE-YTQUADARSA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-6-24(36)32-18-8-9-19(14-18)35-21-10-7-17(15-31-16(2)28(3,4)5)13-20(21)33-27(35)34-26(37)23-12-11-22(38-23)25(29)30/h6-7,10-13,16,18-19,25,31H,1,8-9,14-15H2,2-5H3,(H,32,36)(H,33,34,37)/t16-,18-,19+/m0/s1.
What are the key properties of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).