ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate

C23H21F2N7O3 — CID 135262190

IUPACethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C23H21F2N7O3/c1-2-35-19(33)9-11-27-23(34)14-13-26-10-8-15(14)29-22-18-7-4-12-32(18)31-21(30-22)17-6-3-5-16(28-17)20(24)25/h3-8,10,12-13,20H,2,9,11H2,1H3,(H,27,34)(H,26,29,30,31)
InChIKeyPWHLZKCTLFKUJX-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.55
Rot. Bonds9

About ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate

ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate (PubChem CID 135262190) has the molecular formula C23H21F2N7O3 and a molecular weight of 481.46 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate
PubChem CID135262190
Molecular FormulaC23H21F2N7O3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Nameethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C23H21F2N7O3/c1-2-35-19(33)9-11-27-23(34)14-13-26-10-8-15(14)29-22-18-7-4-12-32(18)31-21(30-22)17-6-3-5-16(28-17)20(24)25/h3-8,10,12-13,20H,2,9,11H2,1H3,(H,27,34)(H,26,29,30,31)
InChIKeyPWHLZKCTLFKUJX-UHFFFAOYSA-N
XLogP3.55
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

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CID 9821178
N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
CID 49865038
Ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate
CID 53328448
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
4-N,2-dimethyl-3-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)pyrazole-3,4-dicarboxamide
CID 57378176
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US10399985, Example 31
CID 118278223
1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-3-carboxamide
CID 11496164
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CID 11775013
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44450009
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CID 44518503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate (CID 135262190) is ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12.
What is the InChIKey of ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate?
The InChIKey is PWHLZKCTLFKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O3/c1-2-35-19(33)9-11-27-23(34)14-13-26-10-8-15(14)29-22-18-7-4-12-32(18)31-21(30-22)17-6-3-5-16(28-17)20(24)25/h3-8,10,12-13,20H,2,9,11H2,1H3,(H,27,34)(H,26,29,30,31).
What are the key properties of ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate?
ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 481.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 135262190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).