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

C19H19F7N8O3 — CID 134263138

IUPAC5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2cnn3ccc(N4C[C@@H](N)C[C@H](F)C4)nc23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F4N8O.C2HF3O2/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)11-5-23-29-3-2-13(25-15(11)29)28-6-9(18)4-10(22)7-28;3-2(4,5)1(6)7/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30);(H,6,7)/t9-,10-;/m0./s1
InChIKeyKQPMMEYHZHXJID-IYPAPVHQSA-N
MW540.40 g/mol
LogP2.24
Rot. Bonds3

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

5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263138) has the molecular formula C19H19F7N8O3 and a molecular weight of 540.40 g/mol. Its IUPAC name is 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263138
Molecular FormulaC19H19F7N8O3
Molecular Weight540.40 g/mol
Exact Mass540.15
IUPAC Name5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2cnn3ccc(N4C[C@@H](N)C[C@H](F)C4)nc23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F4N8O.C2HF3O2/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)11-5-23-29-3-2-13(25-15(11)29)28-6-9(18)4-10(22)7-28;3-2(4,5)1(6)7/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30);(H,6,7)/t9-,10-;/m0./s1
InChIKeyKQPMMEYHZHXJID-IYPAPVHQSA-N
XLogP2.24
TPSA143.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.40
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134263138) is 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2cnn3ccc(N4C[C@@H](N)C[C@H](F)C4)nc23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KQPMMEYHZHXJID-IYPAPVHQSA-N. The full InChI is InChI=1S/C17H18F4N8O.C2HF3O2/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)11-5-23-29-3-2-13(25-15(11)29)28-6-9(18)4-10(22)7-28;3-2(4,5)1(6)7/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30);(H,6,7)/t9-,10-;/m0./s1.
What are the key properties of 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).