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

C22H24F2N6O3 — CID 165139610

IUPAC(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccn[nH]2)nc1F
InChIInChI=1S/C22H24F2N6O3/c1-12(2)14-3-4-15(27-21(14)24)20(16-5-6-26-29-16)28-22(32)17-9-13(23)11-30(17)19(31)10-18-25-7-8-33-18/h3-8,12-13,17,20H,9-11H2,1-2H3,(H,26,29)(H,28,32)/t13-,17+,20?/m1/s1
InChIKeyDGCGFKYCJSPWIF-HPJCHTKUSA-N
MW458.47 g/mol
LogP2.44
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139610) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139610
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccn[nH]2)nc1F
InChIInChI=1S/C22H24F2N6O3/c1-12(2)14-3-4-15(27-21(14)24)20(16-5-6-26-29-16)28-22(32)17-9-13(23)11-30(17)19(31)10-18-25-7-8-33-18/h3-8,12-13,17,20H,9-11H2,1-2H3,(H,26,29)(H,28,32)/t13-,17+,20?/m1/s1
InChIKeyDGCGFKYCJSPWIF-HPJCHTKUSA-N
XLogP2.44
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
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)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139610) is (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccn[nH]2)nc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DGCGFKYCJSPWIF-HPJCHTKUSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-12(2)14-3-4-15(27-21(14)24)20(16-5-6-26-29-16)28-22(32)17-9-13(23)11-30(17)19(31)10-18-25-7-8-33-18/h3-8,12-13,17,20H,9-11H2,1-2H3,(H,26,29)(H,28,32)/t13-,17+,20?/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-pyrazol-5-yl)methyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).