2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C17H19F3N8O — CID 122515143

IUPAC2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1
InChIInChI=1S/C17H19F3N8O/c1-26-8-12(14(24-26)15(19)20)23-16(29)13-3-2-11-5-22-17(25-28(11)13)27-6-9(18)4-10(21)7-27/h2-3,5,8-10,15H,4,6-7,21H2,1H3,(H,23,29)/t9-,10-/m0/s1
InChIKeyHCIOYANIHDFNCX-UWVGGRQHSA-N
MW408.39 g/mol
LogP1.53
Rot. Bonds4

About 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122515143) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122515143
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1
InChIInChI=1S/C17H19F3N8O/c1-26-8-12(14(24-26)15(19)20)23-16(29)13-3-2-11-5-22-17(25-28(11)13)27-6-9(18)4-10(21)7-27/h2-3,5,8-10,15H,4,6-7,21H2,1H3,(H,23,29)/t9-,10-/m0/s1
InChIKeyHCIOYANIHDFNCX-UWVGGRQHSA-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 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122515143) is 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1.
What is the InChIKey of 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is HCIOYANIHDFNCX-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-26-8-12(14(24-26)15(19)20)23-16(29)13-3-2-11-5-22-17(25-28(11)13)27-6-9(18)4-10(21)7-27/h2-3,5,8-10,15H,4,6-7,21H2,1H3,(H,23,29)/t9-,10-/m0/s1.
What are the key properties of 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-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 2-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122515143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).