N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

C21H27N5O2 — CID 167805629

IUPACN-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1ccncc1CC(=O)N1C[C@@H](CNC(=O)C2CC2)[C@H](c2cncn2C)C1
InChIInChI=1S/C21H27N5O2/c1-14-5-6-22-8-16(14)7-20(27)26-11-17(9-24-21(28)15-3-4-15)18(12-26)19-10-23-13-25(19)2/h5-6,8,10,13,15,17-18H,3-4,7,9,11-12H2,1-2H3,(H,24,28)/t17-,18-/m1/s1
InChIKeyJCOYCCFSBDXXPS-QZTJIDSGSA-N
MW381.48 g/mol
LogP1.43
Rot. Bonds6

About N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 167805629) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID167805629
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1ccncc1CC(=O)N1C[C@@H](CNC(=O)C2CC2)[C@H](c2cncn2C)C1
InChIInChI=1S/C21H27N5O2/c1-14-5-6-22-8-16(14)7-20(27)26-11-17(9-24-21(28)15-3-4-15)18(12-26)19-10-23-13-25(19)2/h5-6,8,10,13,15,17-18H,3-4,7,9,11-12H2,1-2H3,(H,24,28)/t17-,18-/m1/s1
InChIKeyJCOYCCFSBDXXPS-QZTJIDSGSA-N
XLogP1.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 154786907
4-amino-N-[2-(4-methyl-3-pyridinyl)ethyl]cyclohexane-1-carboxamide
CID 138057699
N-[(4-methyl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 114956004
2-(aminomethyl)-N-[(4-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114955964
3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 138016137
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[(4-methyl-3-pyridinyl)methyl]urea
CID 138010415
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 128989664
1,5-dimethyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
CID 128985047
1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one
CID 154768037
N-(cyclobutylmethyl)-1-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]piperidine-4-carboxamide
CID 171675893
3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 114957079

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (CID 167805629) is N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is Cc1ccncc1CC(=O)N1C[C@@H](CNC(=O)C2CC2)[C@H](c2cncn2C)C1.
What is the InChIKey of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is JCOYCCFSBDXXPS-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-5-6-22-8-16(14)7-20(27)26-11-17(9-24-21(28)15-3-4-15)18(12-26)19-10-23-13-25(19)2/h5-6,8,10,13,15,17-18H,3-4,7,9,11-12H2,1-2H3,(H,24,28)/t17-,18-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 167805629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).