2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C17H18F4N8O — CID 122515089

IUPAC2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N4C[C@H](N)C[C@@H](F)C4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C17H18F4N8O/c1-27-8-12(14(25-27)17(19,20)21)24-15(30)13-3-2-11-5-23-16(26-29(11)13)28-6-9(18)4-10(22)7-28/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30)/t9-,10-/m1/s1
InChIKeySPFJXZLDVRYPFS-NXEZZACHSA-N
MW426.38 g/mol
LogP1.61
Rot. Bonds3

About 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122515089) has the molecular formula C17H18F4N8O and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122515089
Molecular FormulaC17H18F4N8O
Molecular Weight426.38 g/mol
Exact Mass426.15
IUPAC Name2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N4C[C@H](N)C[C@@H](F)C4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C17H18F4N8O/c1-27-8-12(14(25-27)17(19,20)21)24-15(30)13-3-2-11-5-23-16(26-29(11)13)28-6-9(18)4-10(22)7-28/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30)/t9-,10-/m1/s1
InChIKeySPFJXZLDVRYPFS-NXEZZACHSA-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 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122515089) is 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3cnc(N4C[C@H](N)C[C@@H](F)C4)nn23)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is SPFJXZLDVRYPFS-NXEZZACHSA-N. The full InChI is InChI=1S/C17H18F4N8O/c1-27-8-12(14(25-27)17(19,20)21)24-15(30)13-3-2-11-5-23-16(26-29(11)13)28-6-9(18)4-10(22)7-28/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30)/t9-,10-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-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 2-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122515089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).