2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H20F8N8O3 — CID 134263316

IUPAC2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2c(N3CCC(F)(F)C(N)C3)nn3cccnc23)c(C(F)(F)CF)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F5N8O.C2HF3O2/c1-29-7-10(13(27-29)18(22,23)9-19)26-16(32)12-14-25-4-2-5-31(14)28-15(12)30-6-3-17(20,21)11(24)8-30;3-2(4,5)1(6)7/h2,4-5,7,11H,3,6,8-9,24H2,1H3,(H,26,32);(H,6,7)
InChIKeyXTDCGGHCTNFSHL-UHFFFAOYSA-N
MW572.42 g/mol
LogP2.58
Rot. Bonds5

About 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263316) has the molecular formula C20H20F8N8O3 and a molecular weight of 572.42 g/mol. Its IUPAC name is 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263316
Molecular FormulaC20H20F8N8O3
Molecular Weight572.42 g/mol
Exact Mass572.15
IUPAC Name2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2c(N3CCC(F)(F)C(N)C3)nn3cccnc23)c(C(F)(F)CF)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F5N8O.C2HF3O2/c1-29-7-10(13(27-29)18(22,23)9-19)26-16(32)12-14-25-4-2-5-31(14)28-15(12)30-6-3-17(20,21)11(24)8-30;3-2(4,5)1(6)7/h2,4-5,7,11H,3,6,8-9,24H2,1H3,(H,26,32);(H,6,7)
InChIKeyXTDCGGHCTNFSHL-UHFFFAOYSA-N
XLogP2.58
TPSA143.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134263316) is 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2c(N3CCC(F)(F)C(N)C3)nn3cccnc23)c(C(F)(F)CF)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XTDCGGHCTNFSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N8O.C2HF3O2/c1-29-7-10(13(27-29)18(22,23)9-19)26-16(32)12-14-25-4-2-5-31(14)28-15(12)30-6-3-17(20,21)11(24)8-30;3-2(4,5)1(6)7/h2,4-5,7,11H,3,6,8-9,24H2,1H3,(H,26,32);(H,6,7).
What are the key properties of 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4,4-difluoropiperidin-1-yl)-N-[1-methyl-3-(1,1,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).