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

C26H29F2N9O — CID 126484334

IUPAC4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cnccc2Nc2nc(-c3cccc(C(F)F)n3)nn3cccc23)CC1
InChIInChI=1S/C26H29F2N9O/c1-35-13-15-36(16-14-35)11-4-9-30-26(38)18-17-29-10-8-19(18)32-25-22-7-3-12-37(22)34-24(33-25)21-6-2-5-20(31-21)23(27)28/h2-3,5-8,10,12,17,23H,4,9,11,13-16H2,1H3,(H,30,38)(H,29,32,33,34)
InChIKeyIGZSJZMBXVMQCG-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.23
Rot. Bonds9

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

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 126484334) has the molecular formula C26H29F2N9O and a molecular weight of 521.58 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-(4-methylpiperazin-1-yl)propyl]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-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
PubChem CID126484334
Molecular FormulaC26H29F2N9O
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cnccc2Nc2nc(-c3cccc(C(F)F)n3)nn3cccc23)CC1
InChIInChI=1S/C26H29F2N9O/c1-35-13-15-36(16-14-35)11-4-9-30-26(38)18-17-29-10-8-19(18)32-25-22-7-3-12-37(22)34-24(33-25)21-6-2-5-20(31-21)23(27)28/h2-3,5-8,10,12,17,23H,4,9,11,13-16H2,1H3,(H,30,38)(H,29,32,33,34)
InChIKeyIGZSJZMBXVMQCG-UHFFFAOYSA-N
XLogP3.23
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide with MolForge

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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-(4-methylpiperazin-1-yl)propyl]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-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide (CID 126484334) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]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-(4-methylpiperazin-1-yl)propyl]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-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide is CN1CCN(CCCNC(=O)c2cnccc2Nc2nc(-c3cccc(C(F)F)n3)nn3cccc23)CC1.
What is the InChIKey of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is IGZSJZMBXVMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O/c1-35-13-15-36(16-14-35)11-4-9-30-26(38)18-17-29-10-8-19(18)32-25-22-7-3-12-37(22)34-24(33-25)21-6-2-5-20(31-21)23(27)28/h2-3,5-8,10,12,17,23H,4,9,11,13-16H2,1H3,(H,30,38)(H,29,32,33,34).
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-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?
4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 126484334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).