(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C31H32F4N4O3 — CID 165140267

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOc1ncc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)cc1C
InChIInChI=1S/C31H32F4N4O3/c1-3-42-30-18(2)11-19(16-36-30)12-26(40)39-17-22(32)13-25(39)29(41)38-27(20-7-5-4-6-8-20)24-10-9-23(28(33)37-24)21-14-31(34,35)15-21/h4-11,16,21-22,25,27H,3,12-15,17H2,1-2H3,(H,38,41)/t22-,25+,27+/m1/s1
InChIKeyVZSCVPIUKZILKX-PWMMPXSUSA-N
MW584.61 g/mol
LogP5.22
Rot. Bonds9

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165140267) has the molecular formula C31H32F4N4O3 and a molecular weight of 584.61 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165140267
Molecular FormulaC31H32F4N4O3
Molecular Weight584.61 g/mol
Exact Mass584.24
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOc1ncc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)cc1C
InChIInChI=1S/C31H32F4N4O3/c1-3-42-30-18(2)11-19(16-36-30)12-26(40)39-17-22(32)13-25(39)29(41)38-27(20-7-5-4-6-8-20)24-10-9-23(28(33)37-24)21-14-31(34,35)15-21/h4-11,16,21-22,25,27H,3,12-15,17H2,1-2H3,(H,38,41)/t22-,25+,27+/m1/s1
InChIKeyVZSCVPIUKZILKX-PWMMPXSUSA-N
XLogP5.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165140267) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide is CCOc1ncc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)cc1C.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VZSCVPIUKZILKX-PWMMPXSUSA-N. The full InChI is InChI=1S/C31H32F4N4O3/c1-3-42-30-18(2)11-19(16-36-30)12-26(40)39-17-22(32)13-25(39)29(41)38-27(20-7-5-4-6-8-20)24-10-9-23(28(33)37-24)21-14-31(34,35)15-21/h4-11,16,21-22,25,27H,3,12-15,17H2,1-2H3,(H,38,41)/t22-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 584.61 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165140267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).