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

C20H25FN4O2 — CID 165138937

IUPAC(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H](c1ccc(C(C)C)cc1)c1ccn[nH]1
InChIInChI=1S/C20H25FN4O2/c1-12(2)14-4-6-15(7-5-14)19(17-8-9-22-24-17)23-20(27)18-10-16(21)11-25(18)13(3)26/h4-9,12,16,18-19H,10-11H2,1-3H3,(H,22,24)(H,23,27)/t16-,18+,19-/m1/s1
InChIKeyNBEXCDZZJKMDDW-NZSAHSFTSA-N
MW372.44 g/mol
LogP2.70
Rot. Bonds5

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

(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138937) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138937
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H](c1ccc(C(C)C)cc1)c1ccn[nH]1
InChIInChI=1S/C20H25FN4O2/c1-12(2)14-4-6-15(7-5-14)19(17-8-9-22-24-17)23-20(27)18-10-16(21)11-25(18)13(3)26/h4-9,12,16,18-19H,10-11H2,1-3H3,(H,22,24)(H,23,27)/t16-,18+,19-/m1/s1
InChIKeyNBEXCDZZJKMDDW-NZSAHSFTSA-N
XLogP2.70
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165138937) is (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H](c1ccc(C(C)C)cc1)c1ccn[nH]1.
What is the InChIKey of (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NBEXCDZZJKMDDW-NZSAHSFTSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-12(2)14-4-6-15(7-5-14)19(17-8-9-22-24-17)23-20(27)18-10-16(21)11-25(18)13(3)26/h4-9,12,16,18-19H,10-11H2,1-3H3,(H,22,24)(H,23,27)/t16-,18+,19-/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).