4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide

C23H23F2N7O2 — CID 126499704

IUPAC4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide
SMILESCCOCCCNC(=O)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C23H23F2N7O2/c1-2-34-13-5-10-27-23(33)15-14-26-11-9-16(15)29-22-19-8-4-12-32(19)31-21(30-22)18-7-3-6-17(28-18)20(24)25/h3-4,6-9,11-12,14,20H,2,5,10,13H2,1H3,(H,27,33)(H,26,29,30,31)
InChIKeyMHLSNMUDKXPHPL-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.02
Rot. Bonds10

About 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide (PubChem CID 126499704) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide
PubChem CID126499704
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide
SMILESCCOCCCNC(=O)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C23H23F2N7O2/c1-2-34-13-5-10-27-23(33)15-14-26-11-9-16(15)29-22-19-8-4-12-32(19)31-21(30-22)18-7-3-6-17(28-18)20(24)25/h3-4,6-9,11-12,14,20H,2,5,10,13H2,1H3,(H,27,33)(H,26,29,30,31)
InChIKeyMHLSNMUDKXPHPL-UHFFFAOYSA-N
XLogP4.02
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-pyrazol-5-ylmethyl)pyridine-3-carboxamide
CID 126484378
N-(2-pyrrolidin-1-ylethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
CID 135262091
4-[[2-[6-[difluoro(iodo)methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 126499737
N-[2-(dimethylamino)ethyl]-N-methyl-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
CID 135262295
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
CID 145236062
1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone
CID 126499747
1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol
CID 126499469
4-[[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propylpyridine-3-carboxamide
CID 145236085
tert-butyl 4-[2-[formyl-[4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-3-pyridinyl]amino]ethyl]piperazine-1-carboxylate
CID 135262359
N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236024
N-(3-ethoxypropyl)-2-fluoro-6-hydroxybenzamide
CID 104916529
N-(3-butoxypropyl)-3-(propylamino)pyridine-4-carboxamide
CID 105071243

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide (CID 126499704) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide is CCOCCCNC(=O)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12.
What is the InChIKey of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
The InChIKey is MHLSNMUDKXPHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-2-34-13-5-10-27-23(33)15-14-26-11-9-16(15)29-22-19-8-4-12-32(19)31-21(30-22)18-7-3-6-17(28-18)20(24)25/h3-4,6-9,11-12,14,20H,2,5,10,13H2,1H3,(H,27,33)(H,26,29,30,31).
What are the key properties of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(3-ethoxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 126499704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).