N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H24FN5O2 — CID 66851763

IUPACN-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cnn2ccc(N3C[C@H](O)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)25-20(29)16-11-23-27-8-7-18(24-19(16)27)26-12-15(28)10-17(26)13-5-4-6-14(22)9-13/h4-9,11,15,17,28H,10,12H2,1-3H3,(H,25,29)/t15-,17-/m1/s1
InChIKeyJSSACTCBXIXNAA-NVXWUHKLSA-N
MW397.45 g/mol
LogP2.71
Rot. Bonds3

About N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66851763) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66851763
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cnn2ccc(N3C[C@H](O)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)25-20(29)16-11-23-27-8-7-18(24-19(16)27)26-12-15(28)10-17(26)13-5-4-6-14(22)9-13/h4-9,11,15,17,28H,10,12H2,1-3H3,(H,25,29)/t15-,17-/m1/s1
InChIKeyJSSACTCBXIXNAA-NVXWUHKLSA-N
XLogP2.71
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66851763) is N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)NC(=O)c1cnn2ccc(N3C[C@H](O)C[C@@H]3c3cccc(F)c3)nc12.
What is the InChIKey of N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JSSACTCBXIXNAA-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,3)25-20(29)16-11-23-27-8-7-18(24-19(16)27)26-12-15(28)10-17(26)13-5-4-6-14(22)9-13/h4-9,11,15,17,28H,10,12H2,1-3H3,(H,25,29)/t15-,17-/m1/s1.
What are the key properties of N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66851763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).