4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol

C21H25F2N7O2 — CID 170642132

IUPAC4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(O)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H25F2N7O2/c1-32-20-19-15(12-2-7-16(28-24)17(10-12)25-11-18(22)23)8-9-30(19)29-21(27-20)26-13-3-5-14(31)6-4-13/h2,7-10,13-14,18,24-25,31H,3-6,11H2,1H3,(H,26,29)/b28-24+
InChIKeyRRNLRSPBIYNBSA-ZZIIXHQDSA-N
MW445.47 g/mol
LogP4.46
Rot. Bonds8

About 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol

4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 170642132) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
PubChem CID170642132
Molecular FormulaC21H25F2N7O2
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC Name4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(O)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H25F2N7O2/c1-32-20-19-15(12-2-7-16(28-24)17(10-12)25-11-18(22)23)8-9-30(19)29-21(27-20)26-13-3-5-14(31)6-4-13/h2,7-10,13-14,18,24-25,31H,3-6,11H2,1H3,(H,26,29)/b28-24+
InChIKeyRRNLRSPBIYNBSA-ZZIIXHQDSA-N
XLogP4.46
TPSA119.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(2S)-1-[4-[4-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 57390492
(2S)-1-[4-[2-fluoro-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 57392475
(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 57394024
(S)-1-(4-{4-[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperazin-1-yl)-propan-2-ol
CID 57399414
(R)-1-(4-{3-methoxy-4-[7-(2-methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-propan-2-ol
CID 56945611
1-Fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 56945613
(3R,4S)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711083
(3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711384
4-[3-Methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol
CID 66711391
(3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 86288905
4-[[5-[3-(2,2-Difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
CID 170641745
3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
CID 170641770

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol (CID 170642132) is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol is [H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(O)CC4)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is RRNLRSPBIYNBSA-ZZIIXHQDSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-32-20-19-15(12-2-7-16(28-24)17(10-12)25-11-18(22)23)8-9-30(19)29-21(27-20)26-13-3-5-14(31)6-4-13/h2,7-10,13-14,18,24-25,31H,3-6,11H2,1H3,(H,26,29)/b28-24+.
What are the key properties of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 445.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170642132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).