trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

C22H23FN4O — CID 167587677

IUPACtrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc(N2CC[C@@H](NC(=O)[C@H]3C[C@@H]3c3nc4ccccc4[nH]3)C2)ccc1F
InChIInChI=1S/C22H23FN4O/c1-13-10-15(6-7-18(13)23)27-9-8-14(12-27)24-22(28)17-11-16(17)21-25-19-4-2-3-5-20(19)26-21/h2-7,10,14,16-17H,8-9,11-12H2,1H3,(H,24,28)(H,25,26)/t14-,16+,17+/m1/s1
InChIKeyHZXRCTXOTODUAA-PVAVHDDUSA-N
MW378.45 g/mol
LogP3.51
Rot. Bonds4

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 167587677) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
PubChem CID167587677
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc(N2CC[C@@H](NC(=O)[C@H]3C[C@@H]3c3nc4ccccc4[nH]3)C2)ccc1F
InChIInChI=1S/C22H23FN4O/c1-13-10-15(6-7-18(13)23)27-9-8-14(12-27)24-22(28)17-11-16(17)21-25-19-4-2-3-5-20(19)26-21/h2-7,10,14,16-17H,8-9,11-12H2,1H3,(H,24,28)(H,25,26)/t14-,16+,17+/m1/s1
InChIKeyHZXRCTXOTODUAA-PVAVHDDUSA-N
XLogP3.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 164964194
2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
CID 153395296
(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide
CID 164972635
4-[2-[[2-(1H-benzimidazol-2-yl)cyclopropanecarbonyl]amino]propanoylamino]piperidine-1-carboxylic acid
CID 146264259
1-(2-bromophenyl)-3-[1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]urea
CID 22327593
(2R)-2-[[2-(1H-benzimidazol-2-yl)cyclopropanecarbonyl]amino]propanoic acid
CID 146264225
(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide
CID 165051063
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide
CID 135377878
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 158755686
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 135378281
trans-(1R,2R)-2-(1H-benzimidazol-2-yl)-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]cyclopropane-1-carboxamide
CID 150297324

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide (CID 167587677) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide is Cc1cc(N2CC[C@@H](NC(=O)[C@H]3C[C@@H]3c3nc4ccccc4[nH]3)C2)ccc1F.
What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is HZXRCTXOTODUAA-PVAVHDDUSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-13-10-15(6-7-18(13)23)27-9-8-14(12-27)24-22(28)17-11-16(17)21-25-19-4-2-3-5-20(19)26-21/h2-7,10,14,16-17H,8-9,11-12H2,1H3,(H,24,28)(H,25,26)/t14-,16+,17+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167587677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).