(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide

C26H29FN4O — CID 129457357

IUPAC(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCC1)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1
InChIInChI=1S/C26H29FN4O/c27-20-10-6-9-19(15-20)25-22(23-13-14-31(30-23)21-11-2-1-3-12-21)16-24(29-25)26(32)28-17-18-7-4-5-8-18/h1-3,6,9-15,18,22,24-25,29H,4-5,7-8,16-17H2,(H,28,32)/t22-,24+,25+/m1/s1
InChIKeyPDPGXUYYOKOMIZ-VJTSUQJLSA-N
MW432.54 g/mol
LogP4.50
Rot. Bonds6

About (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide

(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 129457357) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID129457357
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCC1)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1
InChIInChI=1S/C26H29FN4O/c27-20-10-6-9-19(15-20)25-22(23-13-14-31(30-23)21-11-2-1-3-12-21)16-24(29-25)26(32)28-17-18-7-4-5-8-18/h1-3,6,9-15,18,22,24-25,29H,4-5,7-8,16-17H2,(H,28,32)/t22-,24+,25+/m1/s1
InChIKeyPDPGXUYYOKOMIZ-VJTSUQJLSA-N
XLogP4.50
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide (CID 129457357) is (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide is O=C(NCC1CCCC1)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1.
What is the InChIKey of (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is PDPGXUYYOKOMIZ-VJTSUQJLSA-N. The full InChI is InChI=1S/C26H29FN4O/c27-20-10-6-9-19(15-20)25-22(23-13-14-31(30-23)21-11-2-1-3-12-21)16-24(29-25)26(32)28-17-18-7-4-5-8-18/h1-3,6,9-15,18,22,24-25,29H,4-5,7-8,16-17H2,(H,28,32)/t22-,24+,25+/m1/s1.
What are the key properties of (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide?
(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129457357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).