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

C17H19F3N8O — CID 122515142

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N4CCC[C@@H](N)C4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N8O/c1-26-9-12(14(24-26)17(18,19)20)23-15(29)13-5-4-11-7-22-16(25-28(11)13)27-6-2-3-10(21)8-27/h4-5,7,9-10H,2-3,6,8,21H2,1H3,(H,23,29)/t10-/m1/s1
InChIKeyBHAAMBUMNOPSIZ-SNVBAGLBSA-N
MW408.39 g/mol
LogP1.66
Rot. Bonds3

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

2-[(3R)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122515142) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-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)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122515142
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N4CCC[C@@H](N)C4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N8O/c1-26-9-12(14(24-26)17(18,19)20)23-15(29)13-5-4-11-7-22-16(25-28(11)13)27-6-2-3-10(21)8-27/h4-5,7,9-10H,2-3,6,8,21H2,1H3,(H,23,29)/t10-/m1/s1
InChIKeyBHAAMBUMNOPSIZ-SNVBAGLBSA-N
XLogP1.66
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-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)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122515142) is 2-[(3R)-3-aminopiperidin-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)-3-aminopiperidin-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)-3-aminopiperidin-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(N4CCC[C@@H](N)C4)nn23)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is BHAAMBUMNOPSIZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-26-9-12(14(24-26)17(18,19)20)23-15(29)13-5-4-11-7-22-16(25-28(11)13)27-6-2-3-10(21)8-27/h4-5,7,9-10H,2-3,6,8,21H2,1H3,(H,23,29)/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[(3R)-3-aminopiperidin-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 408.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-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 122515142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).