(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide

C28H31FN4O2 — CID 165139178

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2cncnc2)c2ccccc2)cc1
InChIInChI=1S/C28H31FN4O2/c1-19(2)21-9-11-23(12-10-21)27(22-6-4-3-5-7-22)32-28(35)25-14-24(29)17-33(25)26(34)13-8-20-15-30-18-31-16-20/h3-7,9-12,15-16,18-19,24-25,27H,8,13-14,17H2,1-2H3,(H,32,35)/t24-,25+,27+/m1/s1
InChIKeyNFQJECHLAJXESQ-OBDYRVMHSA-N
MW474.58 g/mol
LogP4.38
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 165139178) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID165139178
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2cncnc2)c2ccccc2)cc1
InChIInChI=1S/C28H31FN4O2/c1-19(2)21-9-11-23(12-10-21)27(22-6-4-3-5-7-22)32-28(35)25-14-24(29)17-33(25)26(34)13-8-20-15-30-18-31-16-20/h3-7,9-12,15-16,18-19,24-25,27H,8,13-14,17H2,1-2H3,(H,32,35)/t24-,25+,27+/m1/s1
InChIKeyNFQJECHLAJXESQ-OBDYRVMHSA-N
XLogP4.38
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide (CID 165139178) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2cncnc2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is NFQJECHLAJXESQ-OBDYRVMHSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-19(2)21-9-11-23(12-10-21)27(22-6-4-3-5-7-22)32-28(35)25-14-24(29)17-33(25)26(34)13-8-20-15-30-18-31-16-20/h3-7,9-12,15-16,18-19,24-25,27H,8,13-14,17H2,1-2H3,(H,32,35)/t24-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).