(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H32FN3O3 — CID 165139982

IUPAC(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C29H32FN3O3/c1-19(2)20-12-14-22(15-13-20)28(21-8-5-4-6-9-21)32-29(35)25-16-23(30)18-33(25)27(34)17-24-10-7-11-26(31-24)36-3/h4-15,19,23,25,28H,16-18H2,1-3H3,(H,32,35)/t23-,25+,28+/m1/s1
InChIKeyHHRLMASLZUNRKR-CRRLPVGBSA-N
MW489.59 g/mol
LogP4.60
Rot. Bonds8

About (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139982) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139982
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C29H32FN3O3/c1-19(2)20-12-14-22(15-13-20)28(21-8-5-4-6-9-21)32-29(35)25-16-23(30)18-33(25)27(34)17-24-10-7-11-26(31-24)36-3/h4-15,19,23,25,28H,16-18H2,1-3H3,(H,32,35)/t23-,25+,28+/m1/s1
InChIKeyHHRLMASLZUNRKR-CRRLPVGBSA-N
XLogP4.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.60
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-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139982) is (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HHRLMASLZUNRKR-CRRLPVGBSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-19(2)20-12-14-22(15-13-20)28(21-8-5-4-6-9-21)32-29(35)25-16-23(30)18-33(25)27(34)17-24-10-7-11-26(31-24)36-3/h4-15,19,23,25,28H,16-18H2,1-3H3,(H,32,35)/t23-,25+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.60, 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-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).