1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one

C26H25FN8O — CID 10288917

IUPAC1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1
InChIInChI=1S/C26H25FN8O/c27-21-3-1-2-18(12-21)15-35-23-5-4-22(13-20(23)14-30-35)32-26-25-19(6-10-34(25)31-17-29-26)16-33-9-7-24(36)28-8-11-33/h1-6,10,12-14,17H,7-9,11,15-16H2,(H,28,36)(H,29,31,32)
InChIKeyBOURCKXZYDOVSP-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.33
Rot. Bonds6

About 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one

1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one (PubChem CID 10288917) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one
PubChem CID10288917
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1
InChIInChI=1S/C26H25FN8O/c27-21-3-1-2-18(12-21)15-35-23-5-4-22(13-20(23)14-30-35)32-26-25-19(6-10-34(25)31-17-29-26)16-33-9-7-24(36)28-8-11-33/h1-6,10,12-14,17H,7-9,11,15-16H2,(H,28,36)(H,29,31,32)
InChIKeyBOURCKXZYDOVSP-UHFFFAOYSA-N
XLogP3.33
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bms-599626
CID 10437018
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidazo[4,5-b]pyridin-1-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646189
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646190
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidazo[4,5-c]pyridin-3-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646191
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidazo[4,5-b]pyridin-3-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646192
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one (CID 10288917) is 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1.
What is the InChIKey of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is BOURCKXZYDOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O/c27-21-3-1-2-18(12-21)15-35-23-5-4-22(13-20(23)14-30-35)32-26-25-19(6-10-34(25)31-17-29-26)16-33-9-7-24(36)28-8-11-33/h1-6,10,12-14,17H,7-9,11,15-16H2,(H,28,36)(H,29,31,32).
What are the key properties of 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one?
1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 484.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 10288917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).