(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide

C28H30FN3O2 — CID 167188437

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C28H30FN3O2/c1-19(2)20-11-13-22(14-12-20)27(21-8-4-3-5-9-21)31-28(34)25-16-23(29)18-32(25)26(33)17-24-10-6-7-15-30-24/h3-15,19,23,25,27H,16-18H2,1-2H3,(H,31,34)/t23-,25+,27+/m1/s1
InChIKeyWHAFIVQIADSJRF-NIYJGHKDSA-N
MW459.57 g/mol
LogP4.59
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 167188437) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID167188437
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C28H30FN3O2/c1-19(2)20-11-13-22(14-12-20)27(21-8-4-3-5-9-21)31-28(34)25-16-23(29)18-32(25)26(33)17-24-10-6-7-15-30-24/h3-15,19,23,25,27H,16-18H2,1-2H3,(H,31,34)/t23-,25+,27+/m1/s1
InChIKeyWHAFIVQIADSJRF-NIYJGHKDSA-N
XLogP4.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.59
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)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide (CID 167188437) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccccn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is WHAFIVQIADSJRF-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-19(2)20-11-13-22(14-12-20)27(21-8-4-3-5-9-21)31-28(34)25-16-23(29)18-32(25)26(33)17-24-10-6-7-15-30-24/h3-15,19,23,25,27H,16-18H2,1-2H3,(H,31,34)/t23-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.59, 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)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).