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

C29H32F2N4O3 — CID 165139021

IUPAC(2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCCn1cccc(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/C29H32F2N4O3/c1-4-34-14-8-11-20(29(34)38)15-25(36)35-17-21(30)16-24(35)28(37)33-26(19-9-6-5-7-10-19)23-13-12-22(18(2)3)27(31)32-23/h5-14,18,21,24,26H,4,15-17H2,1-3H3,(H,33,37)/t21-,24+,26+/m1/s1
InChIKeyGRMXQLSMDGCEBR-DSBYRVASSA-N
MW522.60 g/mol
LogP3.91
Rot. Bonds8

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

(2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139021) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)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-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139021
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name(2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCCn1cccc(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/C29H32F2N4O3/c1-4-34-14-8-11-20(29(34)38)15-25(36)35-17-21(30)16-24(35)28(37)33-26(19-9-6-5-7-10-19)23-13-12-22(18(2)3)27(31)32-23/h5-14,18,21,24,26H,4,15-17H2,1-3H3,(H,33,37)/t21-,24+,26+/m1/s1
InChIKeyGRMXQLSMDGCEBR-DSBYRVASSA-N
XLogP3.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.91
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)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)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-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139021) is (2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)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-(1-ethyl-2-oxo-3-pyridinyl)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-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CCn1cccc(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-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is GRMXQLSMDGCEBR-DSBYRVASSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-4-34-14-8-11-20(29(34)38)15-25(36)35-17-21(30)16-24(35)28(37)33-26(19-9-6-5-7-10-19)23-13-12-22(18(2)3)27(31)32-23/h5-14,18,21,24,26H,4,15-17H2,1-3H3,(H,33,37)/t21-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(1-ethyl-2-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).