(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C28H31F2N5O3 — CID 165140166

IUPAC(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCCn1ccnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)c1=O
InChIInChI=1S/C28H31F2N5O3/c1-4-34-13-12-31-22(28(34)38)15-24(36)35-16-19(29)14-23(35)27(37)33-25(18-8-6-5-7-9-18)21-11-10-20(17(2)3)26(30)32-21/h5-13,17,19,23,25H,4,14-16H2,1-3H3,(H,33,37)/t19-,23+,25+/m1/s1
InChIKeyVFYYIZVHWVJXOF-VPHKFGTKSA-N
MW523.58 g/mol
LogP3.31
Rot. Bonds8

About (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165140166) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165140166
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCCn1ccnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)c1=O
InChIInChI=1S/C28H31F2N5O3/c1-4-34-13-12-31-22(28(34)38)15-24(36)35-16-19(29)14-23(35)27(37)33-25(18-8-6-5-7-9-18)21-11-10-20(17(2)3)26(30)32-21/h5-13,17,19,23,25H,4,14-16H2,1-3H3,(H,33,37)/t19-,23+,25+/m1/s1
InChIKeyVFYYIZVHWVJXOF-VPHKFGTKSA-N
XLogP3.31
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165140166) is (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CCn1ccnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)c1=O.
What is the InChIKey of (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is VFYYIZVHWVJXOF-VPHKFGTKSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-4-34-13-12-31-22(28(34)38)15-24(36)35-16-19(29)14-23(35)27(37)33-25(18-8-6-5-7-9-18)21-11-10-20(17(2)3)26(30)32-21/h5-13,17,19,23,25H,4,14-16H2,1-3H3,(H,33,37)/t19-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).