2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide

C19H22N4O3 — CID 95974485

IUPAC2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide
SMILESC[C@]1(CCc2ccccc2)CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C19H22N4O3/c1-19(8-7-14-5-3-2-4-6-14)9-10-22(13-19)18-16(17(20)24)11-15(12-21-18)23(25)26/h2-6,11-12H,7-10,13H2,1H3,(H2,20,24)/t19-/m0/s1
InChIKeyBNNMYMDISSKILM-IBGZPJMESA-N
MW354.41 g/mol
LogP2.94
Rot. Bonds6

About 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide

2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide (PubChem CID 95974485) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide
PubChem CID95974485
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide
SMILESC[C@]1(CCc2ccccc2)CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C19H22N4O3/c1-19(8-7-14-5-3-2-4-6-14)9-10-22(13-19)18-16(17(20)24)11-15(12-21-18)23(25)26/h2-6,11-12H,7-10,13H2,1H3,(H2,20,24)/t19-/m0/s1
InChIKeyBNNMYMDISSKILM-IBGZPJMESA-N
XLogP2.94
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-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-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-3-carboxamide
CID 133344472
5-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole-2-carboxamide
CID 166278646
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133464882
2-[4-(2-methylpropyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133363039
2-(2-methyl-6-phenylmorpholin-4-yl)-5-nitropyridine-3-carboxamide
CID 133274548
1-(3-carbamoyl-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371889
1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776402
2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]acetic acid
CID 125146477
2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133280056
2-[4-(3-methoxyphenyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133279381
2-[2-(furan-2-yl)morpholin-4-yl]-5-nitropyridine-3-carboxamide
CID 133347183
2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133280156

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide (CID 95974485) is 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide is C[C@]1(CCc2ccccc2)CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C1.
What is the InChIKey of 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide?
The InChIKey is BNNMYMDISSKILM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(8-7-14-5-3-2-4-6-14)9-10-22(13-19)18-16(17(20)24)11-15(12-21-18)23(25)26/h2-6,11-12H,7-10,13H2,1H3,(H2,20,24)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide?
2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 95974485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).