5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F3N6O2 — CID 56944079

IUPAC5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(F)cc1C1CC(F)(F)CN1c1ccn2ncc(C(N)=O)c2n1
InChIInChI=1S/C21H21F3N6O2/c1-11(2)27-20(32)13-4-3-12(22)7-14(13)16-8-21(23,24)10-29(16)17-5-6-30-19(28-17)15(9-26-30)18(25)31/h3-7,9,11,16H,8,10H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyIPGWQIDMSJMVTQ-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.69
Rot. Bonds5

About 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 56944079) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID56944079
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(F)cc1C1CC(F)(F)CN1c1ccn2ncc(C(N)=O)c2n1
InChIInChI=1S/C21H21F3N6O2/c1-11(2)27-20(32)13-4-3-12(22)7-14(13)16-8-21(23,24)10-29(16)17-5-6-30-19(28-17)15(9-26-30)18(25)31/h3-7,9,11,16H,8,10H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyIPGWQIDMSJMVTQ-UHFFFAOYSA-N
XLogP2.69
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 56944079) is 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)NC(=O)c1ccc(F)cc1C1CC(F)(F)CN1c1ccn2ncc(C(N)=O)c2n1.
What is the InChIKey of 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IPGWQIDMSJMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-11(2)27-20(32)13-4-3-12(22)7-14(13)16-8-21(23,24)10-29(16)17-5-6-30-19(28-17)15(9-26-30)18(25)31/h3-7,9,11,16H,8,10H2,1-2H3,(H2,25,31)(H,27,32).
What are the key properties of 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-difluoro-2-[5-fluoro-2-(propan-2-ylcarbamoyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56944079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).