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

C29H37F2N5O2S — CID 126737337

IUPAC5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N[C@@H]1CCC[C@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C29H37F2N5O2S/c1-6-25(37)33-19-8-7-9-20(15-19)36-22-11-10-18(16-32-17(2)29(3,4)5)14-21(22)34-28(36)35-27(38)24-13-12-23(39-24)26(30)31/h6,10-14,17,19-20,26,32H,1,7-9,15-16H2,2-5H3,(H,33,37)(H,34,35,38)/t17-,19+,20-/m0/s1
InChIKeyCWQYGQGPPULIRU-SXLOBPIMSA-N
MW557.71 g/mol
LogP6.60
Rot. Bonds9

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

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737337) has the molecular formula C29H37F2N5O2S and a molecular weight of 557.71 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737337
Molecular FormulaC29H37F2N5O2S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Name5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N[C@@H]1CCC[C@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C29H37F2N5O2S/c1-6-25(37)33-19-8-7-9-20(15-19)36-22-11-10-18(16-32-17(2)29(3,4)5)14-21(22)34-28(36)35-27(38)24-13-12-23(39-24)26(30)31/h6,10-14,17,19-20,26,32H,1,7-9,15-16H2,2-5H3,(H,33,37)(H,34,35,38)/t17-,19+,20-/m0/s1
InChIKeyCWQYGQGPPULIRU-SXLOBPIMSA-N
XLogP6.60
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.60
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-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737337) is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]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-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N[C@@H]1CCC[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-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is CWQYGQGPPULIRU-SXLOBPIMSA-N. The full InChI is InChI=1S/C29H37F2N5O2S/c1-6-25(37)33-19-8-7-9-20(15-19)36-22-11-10-18(16-32-17(2)29(3,4)5)14-21(22)34-28(36)35-27(38)24-13-12-23(39-24)26(30)31/h6,10-14,17,19-20,26,32H,1,7-9,15-16H2,2-5H3,(H,33,37)(H,34,35,38)/t17-,19+,20-/m0/s1.
What are the key properties of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 557.71 g/mol, XLogP of 6.60, 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-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).