(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H31FN4O2 — CID 165139107

IUPAC(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n[nH]1
InChIInChI=1S/C27H31FN4O2/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)29-27(34)24-14-22(28)16-32(24)25(33)15-23-13-18(3)30-31-23/h4-13,17,22,24,26H,14-16H2,1-3H3,(H,29,34)(H,30,31)/t22-,24+,26+/m1/s1
InChIKeyXKOZCCFHSKVIEW-CWDLOFLHSA-N
MW462.57 g/mol
LogP4.23
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139107) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139107
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n[nH]1
InChIInChI=1S/C27H31FN4O2/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)29-27(34)24-14-22(28)16-32(24)25(33)15-23-13-18(3)30-31-23/h4-13,17,22,24,26H,14-16H2,1-3H3,(H,29,34)(H,30,31)/t22-,24+,26+/m1/s1
InChIKeyXKOZCCFHSKVIEW-CWDLOFLHSA-N
XLogP4.23
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl[4-(propan-2-yl)phenyl]methyl]-1-[2-(1H-1,2,3-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139769
US10022354, Example 183
CID 121279732
3-[5-(4-cyclopropylaminomethylphenyl)-1H-pyrazol-3-yl]-N-isopropylbenzamide
CID 53324184
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
CID 137638363
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24790850
N-isopropyl-3-{5-[4-(isopropylaminomethyl)phenyl]-1H-pyrazol-3-yl}benzamide
CID 53324196
N-[(3R)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168275300
N-[(3R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168276659
N-[(3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168297770

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139107) is (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n[nH]1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XKOZCCFHSKVIEW-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)29-27(34)24-14-22(28)16-32(24)25(33)15-23-13-18(3)30-31-23/h4-13,17,22,24,26H,14-16H2,1-3H3,(H,29,34)(H,30,31)/t22-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).