3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide

C17H23N5O — CID 138016137

IUPAC3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
SMILESCCc1cccnc1C(=O)NC[C@@H]1CNC[C@H]1c1cncn1C
InChIInChI=1S/C17H23N5O/c1-3-12-5-4-6-20-16(12)17(23)21-8-13-7-18-9-14(13)15-10-19-11-22(15)2/h4-6,10-11,13-14,18H,3,7-9H2,1-2H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyJDAUHYWEJPAPNT-UONOGXRCSA-N
MW313.41 g/mol
LogP1.11
Rot. Bonds5

About 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide

3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide (PubChem CID 138016137) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
PubChem CID138016137
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
SMILESCCc1cccnc1C(=O)NC[C@@H]1CNC[C@H]1c1cncn1C
InChIInChI=1S/C17H23N5O/c1-3-12-5-4-6-20-16(12)17(23)21-8-13-7-18-9-14(13)15-10-19-11-22(15)2/h4-6,10-11,13-14,18H,3,7-9H2,1-2H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyJDAUHYWEJPAPNT-UONOGXRCSA-N
XLogP1.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 138016125
(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124510743
6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine
CID 167895966
methyl 4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486601
3-ethyl-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
CID 169269388
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpyridine-3-carboxamide;dihydrochloride
CID 120944751
3-bromo-N-[(2-methylcyclopropyl)methyl]pyridine-2-carboxamide
CID 107519323
N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 167805629
N-[(4-hydroxypyrrolidin-3-yl)methyl]pyridine-2-carboxamide;dihydrochloride
CID 120946232
N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 128989638
1,5-dimethyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
CID 128985047
N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 128989664

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide (CID 138016137) is 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide is CCc1cccnc1C(=O)NC[C@@H]1CNC[C@H]1c1cncn1C.
What is the InChIKey of 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
The InChIKey is JDAUHYWEJPAPNT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-12-5-4-6-20-16(12)17(23)21-8-13-7-18-9-14(13)15-10-19-11-22(15)2/h4-6,10-11,13-14,18H,3,7-9H2,1-2H3,(H,21,23)/t13-,14+/m0/s1.
What are the key properties of 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 138016137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).