1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid

C27H26FN7O2 — CID 22390522

IUPAC1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H26FN7O2/c28-22-3-1-2-18(12-22)15-35-24-5-4-23(13-21(24)14-30-35)32-26-25-20(8-11-34(25)31-17-29-26)16-33-9-6-19(7-10-33)27(36)37/h1-5,8,11-14,17,19H,6-7,9-10,15-16H2,(H,36,37)(H,29,31,32)
InChIKeyAWFCPTZKALKFEK-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.31
Rot. Bonds7

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

1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 22390522) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 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]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID22390522
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H26FN7O2/c28-22-3-1-2-18(12-22)15-35-24-5-4-23(13-21(24)14-30-35)32-26-25-20(8-11-34(25)31-17-29-26)16-33-9-6-19(7-10-33)27(36)37/h1-5,8,11-14,17,19H,6-7,9-10,15-16H2,(H,36,37)(H,29,31,32)
InChIKeyAWFCPTZKALKFEK-UHFFFAOYSA-N
XLogP4.31
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]piperidine-4-carboxylic acid?
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]piperidine-4-carboxylic acid (CID 22390522) is 1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid.
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]piperidine-4-carboxylic acid?
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]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
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]piperidine-4-carboxylic acid?
The InChIKey is AWFCPTZKALKFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-22-3-1-2-18(12-22)15-35-24-5-4-23(13-21(24)14-30-35)32-26-25-20(8-11-34(25)31-17-29-26)16-33-9-6-19(7-10-33)27(36)37/h1-5,8,11-14,17,19H,6-7,9-10,15-16H2,(H,36,37)(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]piperidine-4-carboxylic acid?
1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 4.31, 7 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 22390522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).