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

C17H18F4N8O — CID 122181676

IUPAC5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1
InChIInChI=1S/C17H18F4N8O/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)9-6-23-29-5-3-13(25-15(9)29)28-4-2-10(18)11(22)7-28/h3,5-6,8,10-11H,2,4,7,22H2,1H3,(H,24,30)/t10-,11-/m0/s1
InChIKeyKGUMLEANDLMCCI-QWRGUYRKSA-N
MW426.38 g/mol
LogP1.61
Rot. Bonds3

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

5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122181676) has the molecular formula C17H18F4N8O and a molecular weight of 426.38 g/mol. Its IUPAC name is 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122181676
Molecular FormulaC17H18F4N8O
Molecular Weight426.38 g/mol
Exact Mass426.15
IUPAC Name5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1
InChIInChI=1S/C17H18F4N8O/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)9-6-23-29-5-3-13(25-15(9)29)28-4-2-10(18)11(22)7-28/h3,5-6,8,10-11H,2,4,7,22H2,1H3,(H,24,30)/t10-,11-/m0/s1
InChIKeyKGUMLEANDLMCCI-QWRGUYRKSA-N
XLogP1.61
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122181676) is 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1.
What is the InChIKey of 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KGUMLEANDLMCCI-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H18F4N8O/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)9-6-23-29-5-3-13(25-15(9)29)28-4-2-10(18)11(22)7-28/h3,5-6,8,10-11H,2,4,7,22H2,1H3,(H,24,30)/t10-,11-/m0/s1.
What are the key properties of 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 426.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122181676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).