(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide

C32H31F2N3O2 — CID 165139101

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccc3ncccc3c2)c2ccccc2)cc1F
InChIInChI=1S/C32H31F2N3O2/c1-20(2)26-12-11-24(17-27(26)34)31(22-7-4-3-5-8-22)36-32(39)29-18-25(33)19-37(29)30(38)16-21-10-13-28-23(15-21)9-6-14-35-28/h3-15,17,20,25,29,31H,16,18-19H2,1-2H3,(H,36,39)/t25-,29+,31+/m1/s1
InChIKeyZROIRUGAUUEWNL-IDTFQEBLSA-N
MW527.62 g/mol
LogP5.88
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165139101) has the molecular formula C32H31F2N3O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165139101
Molecular FormulaC32H31F2N3O2
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccc3ncccc3c2)c2ccccc2)cc1F
InChIInChI=1S/C32H31F2N3O2/c1-20(2)26-12-11-24(17-27(26)34)31(22-7-4-3-5-8-22)36-32(39)29-18-25(33)19-37(29)30(38)16-21-10-13-28-23(15-21)9-6-14-35-28/h3-15,17,20,25,29,31H,16,18-19H2,1-2H3,(H,36,39)/t25-,29+,31+/m1/s1
InChIKeyZROIRUGAUUEWNL-IDTFQEBLSA-N
XLogP5.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide (CID 165139101) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccc3ncccc3c2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ZROIRUGAUUEWNL-IDTFQEBLSA-N. The full InChI is InChI=1S/C32H31F2N3O2/c1-20(2)26-12-11-24(17-27(26)34)31(22-7-4-3-5-8-22)36-32(39)29-18-25(33)19-37(29)30(38)16-21-10-13-28-23(15-21)9-6-14-35-28/h3-15,17,20,25,29,31H,16,18-19H2,1-2H3,(H,36,39)/t25-,29+,31+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).