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

C27H31FN4O2 — CID 165140406

IUPAC(2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H31FN4O2/c1-4-32-23(14-15-29-32)27(34)31-17-22(28)16-24(31)26(33)30-25(20-8-6-5-7-9-20)21-12-10-19(11-13-21)18(2)3/h5-15,18,22,24-25H,4,16-17H2,1-3H3,(H,30,33)/t22-,24+,25+/m1/s1
InChIKeyXDYIMQSBELTJML-VJTSUQJLSA-N
MW462.57 g/mol
LogP4.48
Rot. Bonds7

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

(2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140406) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140406
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name(2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H31FN4O2/c1-4-32-23(14-15-29-32)27(34)31-17-22(28)16-24(31)26(33)30-25(20-8-6-5-7-9-20)21-12-10-19(11-13-21)18(2)3/h5-15,18,22,24-25H,4,16-17H2,1-3H3,(H,30,33)/t22-,24+,25+/m1/s1
InChIKeyXDYIMQSBELTJML-VJTSUQJLSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140406) is (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CCn1nccc1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XDYIMQSBELTJML-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-4-32-23(14-15-29-32)27(34)31-17-22(28)16-24(31)26(33)30-25(20-8-6-5-7-9-20)21-12-10-19(11-13-21)18(2)3/h5-15,18,22,24-25H,4,16-17H2,1-3H3,(H,30,33)/t22-,24+,25+/m1/s1.
What are the key properties of (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).