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

C30H32F2N4O3 — CID 167188772

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-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(C3CC3)c(F)n2)cc1C
InChIInChI=1S/C30H32F2N4O3/c1-3-39-30-18(2)13-19(16-33-30)14-26(37)36-17-22(31)15-25(36)29(38)35-27(21-7-5-4-6-8-21)24-12-11-23(20-9-10-20)28(32)34-24/h4-8,11-13,16,20,22,25,27H,3,9-10,14-15,17H2,1-2H3,(H,35,38)/t22-,25+,27+/m1/s1
InChIKeyINAOVKHYSFDUIZ-PWMMPXSUSA-N
MW534.61 g/mol
LogP4.59
Rot. Bonds9

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

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 167188772) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-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-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID167188772
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-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(C3CC3)c(F)n2)cc1C
InChIInChI=1S/C30H32F2N4O3/c1-3-39-30-18(2)13-19(16-33-30)14-26(37)36-17-22(31)15-25(36)29(38)35-27(21-7-5-4-6-8-21)24-12-11-23(20-9-10-20)28(32)34-24/h4-8,11-13,16,20,22,25,27H,3,9-10,14-15,17H2,1-2H3,(H,35,38)/t22-,25+,27+/m1/s1
InChIKeyINAOVKHYSFDUIZ-PWMMPXSUSA-N
XLogP4.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.59
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-cyclopropyl-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-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 167188772) is (2S,4R)-N-[(S)-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)c(F)n2)cc1C.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is INAOVKHYSFDUIZ-PWMMPXSUSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-3-39-30-18(2)13-19(16-33-30)14-26(37)36-17-22(31)15-25(36)29(38)35-27(21-7-5-4-6-8-21)24-12-11-23(20-9-10-20)28(32)34-24/h4-8,11-13,16,20,22,25,27H,3,9-10,14-15,17H2,1-2H3,(H,35,38)/t22-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 4.59, 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-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 167188772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).