(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C26H29F2N5O2 — CID 165140669

IUPAC(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1cccc(-c2ccnn2C)c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C26H29F2N5O2/c1-15(2)20-8-9-21(30-25(20)28)24(31-26(35)23-13-19(27)14-33(23)16(3)34)18-7-5-6-17(12-18)22-10-11-29-32(22)4/h5-12,15,19,23-24H,13-14H2,1-4H3,(H,31,35)/t19-,23+,24?/m1/s1
InChIKeyHZOREZXYNSCGEF-DHFLCVKNSA-N
MW481.55 g/mol
LogP3.91
Rot. Bonds6

About (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 165140669) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID165140669
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1cccc(-c2ccnn2C)c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C26H29F2N5O2/c1-15(2)20-8-9-21(30-25(20)28)24(31-26(35)23-13-19(27)14-33(23)16(3)34)18-7-5-6-17(12-18)22-10-11-29-32(22)4/h5-12,15,19,23-24H,13-14H2,1-4H3,(H,31,35)/t19-,23+,24?/m1/s1
InChIKeyHZOREZXYNSCGEF-DHFLCVKNSA-N
XLogP3.91
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
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-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 165140669) is (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1cccc(-c2ccnn2C)c1)c1ccc(C(C)C)c(F)n1.
What is the InChIKey of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HZOREZXYNSCGEF-DHFLCVKNSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-15(2)20-8-9-21(30-25(20)28)24(31-26(35)23-13-19(27)14-33(23)16(3)34)18-7-5-6-17(12-18)22-10-11-29-32(22)4/h5-12,15,19,23-24H,13-14H2,1-4H3,(H,31,35)/t19-,23+,24?/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).