5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H19F3N8O — CID 122516661

IUPAC5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1
InChIInChI=1S/C17H19F3N8O/c1-26-8-12(14(25-26)15(19)20)23-17(29)9-6-22-28-5-3-13(24-16(9)28)27-4-2-10(18)11(21)7-27/h3,5-6,8,10-11,15H,2,4,7,21H2,1H3,(H,23,29)/t10-,11+/m1/s1
InChIKeyRASBDOOXJZEBRT-MNOVXSKESA-N
MW408.39 g/mol
LogP1.53
Rot. Bonds4

About 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516661) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516661
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1
InChIInChI=1S/C17H19F3N8O/c1-26-8-12(14(25-26)15(19)20)23-17(29)9-6-22-28-5-3-13(24-16(9)28)27-4-2-10(18)11(21)7-27/h3,5-6,8,10-11,15H,2,4,7,21H2,1H3,(H,23,29)/t10-,11+/m1/s1
InChIKeyRASBDOOXJZEBRT-MNOVXSKESA-N
XLogP1.53
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516661) is 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1.
What is the InChIKey of 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RASBDOOXJZEBRT-MNOVXSKESA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-26-8-12(14(25-26)15(19)20)23-17(29)9-6-22-28-5-3-13(24-16(9)28)27-4-2-10(18)11(21)7-27/h3,5-6,8,10-11,15H,2,4,7,21H2,1H3,(H,23,29)/t10-,11+/m1/s1.
What are the key properties of 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).