5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H31FN6O4 — CID 134386449

IUPAC5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1=NC=C(F)CC1[C@H]1CCCN1c1ccn2ncc(C(=O)NOCCOC(C)(C)C)c2n1
InChIInChI=1S/C23H31FN6O4/c1-23(2,3)33-10-11-34-28-21(31)17-14-26-30-9-7-19(27-20(17)30)29-8-5-6-18(29)16-12-15(24)13-25-22(16)32-4/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3,(H,28,31)/t16?,18-/m1/s1
InChIKeyPIGXEXLHBZGSRK-UHUGOGIASA-N
MW474.54 g/mol
LogP3.05
Rot. Bonds7

About 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134386449) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134386449
Molecular FormulaC23H31FN6O4
Molecular Weight474.54 g/mol
Exact Mass474.24
IUPAC Name5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1=NC=C(F)CC1[C@H]1CCCN1c1ccn2ncc(C(=O)NOCCOC(C)(C)C)c2n1
InChIInChI=1S/C23H31FN6O4/c1-23(2,3)33-10-11-34-28-21(31)17-14-26-30-9-7-19(27-20(17)30)29-8-5-6-18(29)16-12-15(24)13-25-22(16)32-4/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3,(H,28,31)/t16?,18-/m1/s1
InChIKeyPIGXEXLHBZGSRK-UHUGOGIASA-N
XLogP3.05
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134386449) is 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COC1=NC=C(F)CC1[C@H]1CCCN1c1ccn2ncc(C(=O)NOCCOC(C)(C)C)c2n1.
What is the InChIKey of 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PIGXEXLHBZGSRK-UHUGOGIASA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-23(2,3)33-10-11-34-28-21(31)17-14-26-30-9-7-19(27-20(17)30)29-8-5-6-18(29)16-12-15(24)13-25-22(16)32-4/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3,(H,28,31)/t16?,18-/m1/s1.
What are the key properties of 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134386449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).