N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide

C21H23FN6O2 — CID 46188927

IUPACN-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
SMILESCC1(c2cccc(F)c2)CCCN1c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1
InChIInChI=1S/C21H23FN6O2/c1-21(14-4-2-5-15(22)10-14)7-3-8-27(21)18-6-9-28-19(25-18)17(11-23-28)24-20(30)26-12-16(29)13-26/h2,4-6,9-11,16,29H,3,7-8,12-13H2,1H3,(H,24,30)
InChIKeyVDXGZMWESOKUJV-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.59
Rot. Bonds3

About N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide

N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide (PubChem CID 46188927) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
PubChem CID46188927
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC NameN-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
SMILESCC1(c2cccc(F)c2)CCCN1c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1
InChIInChI=1S/C21H23FN6O2/c1-21(14-4-2-5-15(22)10-14)7-3-8-27(21)18-6-9-28-19(25-18)17(11-23-28)24-20(30)26-12-16(29)13-26/h2,4-6,9-11,16,29H,3,7-8,12-13H2,1H3,(H,24,30)
InChIKeyVDXGZMWESOKUJV-UHFFFAOYSA-N
XLogP2.59
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The IUPAC name of N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide (CID 46188927) is N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide.
What is the SMILES notation for N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The canonical SMILES for N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide is CC1(c2cccc(F)c2)CCCN1c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1.
What is the InChIKey of N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The InChIKey is VDXGZMWESOKUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-21(14-4-2-5-15(22)10-14)7-3-8-27(21)18-6-9-28-19(25-18)17(11-23-28)24-20(30)26-12-16(29)13-26/h2,4-6,9-11,16,29H,3,7-8,12-13H2,1H3,(H,24,30).
What are the key properties of N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 46188927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).