(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

About (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92605213) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID	92605213
Molecular Formula	C26H26N4O3
Molecular Weight	442.52 g/mol
Exact Mass	442.20
IUPAC Name	(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILES	C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c(C)noc2C)C1
InChI	InChI=1S/C26H26N4O3/c1-4-12-28-25(32)26(11-14-30(17-26)24(31)23-18(2)29-33-19(23)3)15-20-8-5-6-10-22(20)21-9-7-13-27-16-21/h1,5-10,13,16H,11-12,14-15,17H2,2-3H3,(H,28,32)/t26-/m1/s1
InChIKey	OOVYKMOYBZEBLU-AREMUKBSSA-N
XLogP	3.18
TPSA	88.33 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (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) is (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c(C)noc2C)C1.

What is the InChIKey of (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is OOVYKMOYBZEBLU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-4-12-28-25(32)26(11-14-30(17-26)24(31)23-18(2)29-33-19(23)3)15-20-8-5-6-10-22(20)21-9-7-13-27-16-21/h1,5-10,13,16H,11-12,14-15,17H2,2-3H3,(H,28,32)/t26-/m1/s1.

What are the key properties of (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92605213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).