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

C27H31FN4O2 — CID 165138600

IUPAC(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)29-27(34)24-15-23(28)16-32(24)25(33)17-31-14-13-19(3)30-31/h4-14,18,23-24,26H,15-17H2,1-3H3,(H,29,34)/t23-,24+,26+/m1/s1
InChIKeyFJBJHYRWJJEZKO-USZFVNFHSA-N
MW462.57 g/mol
LogP4.16
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138600) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138600
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)29-27(34)24-15-23(28)16-32(24)25(33)17-31-14-13-19(3)30-31/h4-14,18,23-24,26H,15-17H2,1-3H3,(H,29,34)/t23-,24+,26+/m1/s1
InChIKeyFJBJHYRWJJEZKO-USZFVNFHSA-N
XLogP4.16
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 ≤ 54.16
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-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138600) is (2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-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-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FJBJHYRWJJEZKO-USZFVNFHSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)29-27(34)24-15-23(28)16-32(24)25(33)17-31-14-13-19(3)30-31/h4-14,18,23-24,26H,15-17H2,1-3H3,(H,29,34)/t23-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.16, 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-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).