(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide

C24H25ClN4O4 — CID 46919610

IUPAC(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
SMILESO=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN4O4/c25-18-5-1-4-17(14-18)20-6-2-12-28(20)24(33)22(31)21(30)23(32)26-15-16-7-9-19(10-8-16)29-13-3-11-27-29/h1,3-5,7-11,13-14,20-22,30-31H,2,6,12,15H2,(H,26,32)/t20?,21-,22-/m1/s1
InChIKeyBXLWVAKSQMYQKF-HRUVVLKGSA-N
MW468.94 g/mol
LogP2.23
Rot. Bonds7

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide (PubChem CID 46919610) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
PubChem CID46919610
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
SMILESO=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN4O4/c25-18-5-1-4-17(14-18)20-6-2-12-28(20)24(33)22(31)21(30)23(32)26-15-16-7-9-19(10-8-16)29-13-3-11-27-29/h1,3-5,7-11,13-14,20-22,30-31H,2,6,12,15H2,(H,26,32)/t20?,21-,22-/m1/s1
InChIKeyBXLWVAKSQMYQKF-HRUVVLKGSA-N
XLogP2.23
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide (CID 46919610) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide is O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The InChIKey is BXLWVAKSQMYQKF-HRUVVLKGSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c25-18-5-1-4-17(14-18)20-6-2-12-28(20)24(33)22(31)21(30)23(32)26-15-16-7-9-19(10-8-16)29-13-3-11-27-29/h1,3-5,7-11,13-14,20-22,30-31H,2,6,12,15H2,(H,26,32)/t20?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide has a molecular weight of 468.94 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 46919610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).