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

C21H22F3N5O — CID 67500241

IUPACN-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H22F3N5O/c1-20(2,3)27-19(30)15-11-25-29-8-7-17(26-18(15)29)28-12-21(23,24)10-16(28)13-5-4-6-14(22)9-13/h4-9,11,16H,10,12H2,1-3H3,(H,27,30)/t16-/m1/s1
InChIKeyFNUKQFDNWARLGZ-MRXNPFEDSA-N
MW417.44 g/mol
LogP3.98
Rot. Bonds3

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

N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67500241) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67500241
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H22F3N5O/c1-20(2,3)27-19(30)15-11-25-29-8-7-17(26-18(15)29)28-12-21(23,24)10-16(28)13-5-4-6-14(22)9-13/h4-9,11,16H,10,12H2,1-3H3,(H,27,30)/t16-/m1/s1
InChIKeyFNUKQFDNWARLGZ-MRXNPFEDSA-N
XLogP3.98
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67500241) is N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12.
What is the InChIKey of N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FNUKQFDNWARLGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-20(2,3)27-19(30)15-11-25-29-8-7-17(26-18(15)29)28-12-21(23,24)10-16(28)13-5-4-6-14(22)9-13/h4-9,11,16H,10,12H2,1-3H3,(H,27,30)/t16-/m1/s1.
What are the key properties of N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).