N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide

C28H29FN8O2 — CID 22390495

IUPACN-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C28H29FN8O2/c29-22-3-1-2-19(12-22)15-37-25-5-4-24(13-21(25)14-31-37)34-28-27-20(6-11-36(27)32-18-30-28)16-35-9-7-23(8-10-35)33-26(39)17-38/h1-6,11-14,18,23,38H,7-10,15-17H2,(H,33,39)(H,30,32,34)
InChIKeyVWQGZWGCZQZISM-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.08
Rot. Bonds8

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

N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide (PubChem CID 22390495) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide
PubChem CID22390495
Molecular FormulaC28H29FN8O2
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC NameN-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C28H29FN8O2/c29-22-3-1-2-19(12-22)15-37-25-5-4-24(13-21(25)14-31-37)34-28-27-20(6-11-36(27)32-18-30-28)16-35-9-7-23(8-10-35)33-26(39)17-38/h1-6,11-14,18,23,38H,7-10,15-17H2,(H,33,39)(H,30,32,34)
InChIKeyVWQGZWGCZQZISM-UHFFFAOYSA-N
XLogP3.08
TPSA112.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Bms-599626
CID 10437018
Tizaterkib
CID 129116690
1-[(3-Methyl-1-{2-[(1-Methyl-1h-Indazol-5-Yl)amino]pyrimidin-4-Yl}-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 71698642
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-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
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
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363172
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-phenylpiperazin-1-yl]ethanone
CID 130363215
1-[(2S,6R)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 130363443
CID 130363544
CID 130363544

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
The IUPAC name of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide (CID 22390495) is N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide is O=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
The InChIKey is VWQGZWGCZQZISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2/c29-22-3-1-2-19(12-22)15-37-25-5-4-24(13-21(25)14-31-37)34-28-27-20(6-11-36(27)32-18-30-28)16-35-9-7-23(8-10-35)33-26(39)17-38/h1-6,11-14,18,23,38H,7-10,15-17H2,(H,33,39)(H,30,32,34).
What are the key properties of N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide has a molecular weight of 528.59 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-2-hydroxyacetamide is sourced from PubChem (CID 22390495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).