(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H24N4O2 — CID 92547962

IUPAC(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1
InChIInChI=1S/C26H24N4O2/c1-2-13-29-25(32)26(12-16-30(19-26)24(31)23-11-5-6-15-28-23)17-20-8-3-4-10-22(20)21-9-7-14-27-18-21/h1,3-11,14-15,18H,12-13,16-17,19H2,(H,29,32)/t26-/m1/s1
InChIKeyMMKXJEGCWICBNF-AREMUKBSSA-N
MW424.50 g/mol
LogP2.97
Rot. Bonds6

About (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92547962) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92547962
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1
InChIInChI=1S/C26H24N4O2/c1-2-13-29-25(32)26(12-16-30(19-26)24(31)23-11-5-6-15-28-23)17-20-8-3-4-10-22(20)21-9-7-14-27-18-21/h1,3-11,14-15,18H,12-13,16-17,19H2,(H,29,32)/t26-/m1/s1
InChIKeyMMKXJEGCWICBNF-AREMUKBSSA-N
XLogP2.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231127
(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605213
N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231116
(3S)-N-ethyl-1-(pyridine-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592082
(3R)-1-(cyclobutanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579134
N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231108
(3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92606202
N-ethyl-4-(pyridine-2-carbonyl)-2-[(2-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 110232882
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
3-[[2-(2-fluorophenyl)phenyl]methyl]-N-methyl-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110230989
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92585013

Frequently Asked Questions

What is the IUPAC name of (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92547962) is (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1.
What is the InChIKey of (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is MMKXJEGCWICBNF-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-13-29-25(32)26(12-16-30(19-26)24(31)23-11-5-6-15-28-23)17-20-8-3-4-10-22(20)21-9-7-14-27-18-21/h1,3-11,14-15,18H,12-13,16-17,19H2,(H,29,32)/t26-/m1/s1.
What are the key properties of (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92547962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).