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

C17H19F3N8O — CID 122515119

IUPACN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@H]4CNC[C@H](F)C4)nn23)c(C(F)F)n1
InChIInChI=1S/C17H19F3N8O/c1-27-8-12(14(25-27)15(19)20)24-16(29)13-3-2-11-7-22-17(26-28(11)13)23-10-4-9(18)5-21-6-10/h2-3,7-10,15,21H,4-6H2,1H3,(H,23,26)(H,24,29)/t9-,10-/m1/s1
InChIKeyLZXOEJFSPVTZEY-NXEZZACHSA-N
MW408.39 g/mol
LogP1.76
Rot. Bonds5

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

N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122515119) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122515119
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@H]4CNC[C@H](F)C4)nn23)c(C(F)F)n1
InChIInChI=1S/C17H19F3N8O/c1-27-8-12(14(25-27)15(19)20)24-16(29)13-3-2-11-7-22-17(26-28(11)13)23-10-4-9(18)5-21-6-10/h2-3,7-10,15,21H,4-6H2,1H3,(H,23,26)(H,24,29)/t9-,10-/m1/s1
InChIKeyLZXOEJFSPVTZEY-NXEZZACHSA-N
XLogP1.76
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196168
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516563
2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
CID 134276563
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-bromo-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541837
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263672
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615
N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515102

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122515119) is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3cnc(N[C@H]4CNC[C@H](F)C4)nn23)c(C(F)F)n1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is LZXOEJFSPVTZEY-NXEZZACHSA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-27-8-12(14(25-27)15(19)20)24-16(29)13-3-2-11-7-22-17(26-28(11)13)23-10-4-9(18)5-21-6-10/h2-3,7-10,15,21H,4-6H2,1H3,(H,23,26)(H,24,29)/t9-,10-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122515119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).