5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H31F2N7O — CID 170643237

IUPAC5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(CC)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C24H31F2N7O/c1-4-24(2)10-7-16(8-11-24)29-23-30-22(34-3)21-17(9-12-33(21)32-23)15-5-6-18(31-27)19(13-15)28-14-20(25)26/h5-6,9,12-13,16,20,27-28H,4,7-8,10-11,14H2,1-3H3,(H,29,32)/b31-27+
InChIKeyKHAVLOQQYJKJAY-TVKQRKNISA-N
MW471.56 g/mol
LogP6.52
Rot. Bonds9

About 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170643237) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170643237
Molecular FormulaC24H31F2N7O
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(CC)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C24H31F2N7O/c1-4-24(2)10-7-16(8-11-24)29-23-30-22(34-3)21-17(9-12-33(21)32-23)15-5-6-18(31-27)19(13-15)28-14-20(25)26/h5-6,9,12-13,16,20,27-28H,4,7-8,10-11,14H2,1-3H3,(H,29,32)/b31-27+
InChIKeyKHAVLOQQYJKJAY-TVKQRKNISA-N
XLogP6.52
TPSA99.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 177156199
1-[(3S,4R)-3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
CID 170657331
2,2,2-trideuterio-1-[(4R)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropyrrolidin-1-yl]ethanone
CID 170657457
4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 177156778
5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170657362
5-[4-diazenyl-3-(ethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643027
4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol
CID 170641906
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156623
4-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170642457
5-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 170657316
4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657301
5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156333

Frequently Asked Questions

What is the IUPAC name of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170643237) is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(CC)CC4)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is KHAVLOQQYJKJAY-TVKQRKNISA-N. The full InChI is InChI=1S/C24H31F2N7O/c1-4-24(2)10-7-16(8-11-24)29-23-30-22(34-3)21-17(9-12-33(21)32-23)15-5-6-18(31-27)19(13-15)28-14-20(25)26/h5-6,9,12-13,16,20,27-28H,4,7-8,10-11,14H2,1-3H3,(H,29,32)/b31-27+.
What are the key properties of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 471.56 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).