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

C27H29FN8 — CID 22390524

IUPAC5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(N)CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8/c1-27(29)8-11-34(12-9-27)17-20-7-10-35-25(20)26(30-18-32-35)33-23-5-6-24-21(14-23)15-31-36(24)16-19-3-2-4-22(28)13-19/h2-7,10,13-15,18H,8-9,11-12,16-17,29H2,1H3,(H,30,32,33)
InChIKeyXBSPHUIHEWDMHZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.32
Rot. Bonds6

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

5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22390524) has the molecular formula C27H29FN8 and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22390524
Molecular FormulaC27H29FN8
Molecular Weight484.58 g/mol
Exact Mass484.25
IUPAC Name5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(N)CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8/c1-27(29)8-11-34(12-9-27)17-20-7-10-35-25(20)26(30-18-32-35)33-23-5-6-24-21(14-23)15-31-36(24)16-19-3-2-4-22(28)13-19/h2-7,10,13-15,18H,8-9,11-12,16-17,29H2,1H3,(H,30,32,33)
InChIKeyXBSPHUIHEWDMHZ-UHFFFAOYSA-N
XLogP4.32
TPSA89.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22390524) is 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1(N)CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XBSPHUIHEWDMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8/c1-27(29)8-11-34(12-9-27)17-20-7-10-35-25(20)26(30-18-32-35)33-23-5-6-24-21(14-23)15-31-36(24)16-19-3-2-4-22(28)13-19/h2-7,10,13-15,18H,8-9,11-12,16-17,29H2,1H3,(H,30,32,33).
What are the key properties of 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 484.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-4-methylpiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22390524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).