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

C27H31FN4O2 — CID 165138920

IUPAC(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccn(C)n2)c2ccccc2)cc1
InChIInChI=1S/C27H31FN4O2/c1-18(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)29-27(34)24-15-22(28)17-32(24)25(33)16-23-13-14-31(3)30-23/h4-14,18,22,24,26H,15-17H2,1-3H3,(H,29,34)/t22-,24+,26+/m1/s1
InChIKeyQLFQARPOIHTAJO-CWDLOFLHSA-N
MW462.57 g/mol
LogP3.93
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138920) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138920
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccn(C)n2)c2ccccc2)cc1
InChIInChI=1S/C27H31FN4O2/c1-18(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)29-27(34)24-15-22(28)17-32(24)25(33)16-23-13-14-31(3)30-23/h4-14,18,22,24,26H,15-17H2,1-3H3,(H,29,34)/t22-,24+,26+/m1/s1
InChIKeyQLFQARPOIHTAJO-CWDLOFLHSA-N
XLogP3.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138920) is (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-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-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccn(C)n2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QLFQARPOIHTAJO-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)29-27(34)24-15-22(28)17-32(24)25(33)16-23-13-14-31(3)30-23/h4-14,18,22,24,26H,15-17H2,1-3H3,(H,29,34)/t22-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-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 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).