trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C21H26N4O2 — CID 25133839

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCC(c3ccccn3)C2)CC1
InChIInChI=1S/C21H26N4O2/c22-14-21(9-10-21)24-19(26)16-5-1-2-6-17(16)20(27)25-12-8-15(13-25)18-7-3-4-11-23-18/h3-4,7,11,15-17H,1-2,5-6,8-10,12-13H2,(H,24,26)/t15?,16-,17-/m1/s1
InChIKeyNKIHHQNBXRJJBJ-YJEKIOLLSA-N
MW366.47 g/mol
LogP2.38
Rot. Bonds4

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 25133839) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID25133839
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCC(c3ccccn3)C2)CC1
InChIInChI=1S/C21H26N4O2/c22-14-21(9-10-21)24-19(26)16-5-1-2-6-17(16)20(27)25-12-8-15(13-25)18-7-3-4-11-23-18/h3-4,7,11,15-17H,1-2,5-6,8-10,12-13H2,(H,24,26)/t15?,16-,17-/m1/s1
InChIKeyNKIHHQNBXRJJBJ-YJEKIOLLSA-N
XLogP2.38
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70281046
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70693117
[(3R,4R)-4-amino-1-cyclohexylpiperidin-3-yl]-(3-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 134209461
2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
CID 25166011
N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide
CID 76559946
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
CID 25165624
N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 25165627
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142043
ethane;methyl 3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 123830280
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142440
N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 68573118

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 25133839) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCC(c3ccccn3)C2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is NKIHHQNBXRJJBJ-YJEKIOLLSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-14-21(9-10-21)24-19(26)16-5-1-2-6-17(16)20(27)25-12-8-15(13-25)18-7-3-4-11-23-18/h3-4,7,11,15-17H,1-2,5-6,8-10,12-13H2,(H,24,26)/t15?,16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25133839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).