(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide

C27H32F2N4O2 — CID 167188469

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(O)Cc2ccn(C)n2)c2ccccc2)cc1F
InChIInChI=1S/C27H32F2N4O2/c1-17(2)22-10-9-19(13-23(22)29)26(18-7-5-4-6-8-18)30-27(35)24-14-20(28)16-33(24)25(34)15-21-11-12-32(3)31-21/h4-13,17,20,24-26,34H,14-16H2,1-3H3,(H,30,35)/t20-,24+,25?,26+/m1/s1
InChIKeyWDQXYTOMPXOMSG-RYCUWDEASA-N
MW482.58 g/mol
LogP3.86
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 167188469) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID167188469
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(O)Cc2ccn(C)n2)c2ccccc2)cc1F
InChIInChI=1S/C27H32F2N4O2/c1-17(2)22-10-9-19(13-23(22)29)26(18-7-5-4-6-8-18)30-27(35)24-14-20(28)16-33(24)25(34)15-21-11-12-32(3)31-21/h4-13,17,20,24-26,34H,14-16H2,1-3H3,(H,30,35)/t20-,24+,25?,26+/m1/s1
InChIKeyWDQXYTOMPXOMSG-RYCUWDEASA-N
XLogP3.86
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide (CID 167188469) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(O)Cc2ccn(C)n2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WDQXYTOMPXOMSG-RYCUWDEASA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-17(2)22-10-9-19(13-23(22)29)26(18-7-5-4-6-8-18)30-27(35)24-14-20(28)16-33(24)25(34)15-21-11-12-32(3)31-21/h4-13,17,20,24-26,34H,14-16H2,1-3H3,(H,30,35)/t20-,24+,25?,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).