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

C27H29FN8 — CID 10288920

IUPAC5-[[4-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8/c28-23-3-1-2-20(12-23)16-36-25-5-4-24(13-22(25)15-31-36)33-27-26-21(8-11-35(26)32-18-30-27)17-34-9-6-19(14-29)7-10-34/h1-5,8,11-13,15,18-19H,6-7,9-10,14,16-17,29H2,(H,30,32,33)
InChIKeyPHYKCHVITBAQIF-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.18
Rot. Bonds7

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

5-[[4-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10288920) has the molecular formula C27H29FN8 and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)piperidin-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-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10288920
Molecular FormulaC27H29FN8
Molecular Weight484.58 g/mol
Exact Mass484.25
IUPAC Name5-[[4-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8/c28-23-3-1-2-20(12-23)16-36-25-5-4-24(13-22(25)15-31-36)33-27-26-21(8-11-35(26)32-18-30-27)17-34-9-6-19(14-29)7-10-34/h1-5,8,11-13,15,18-19H,6-7,9-10,14,16-17,29H2,(H,30,32,33)
InChIKeyPHYKCHVITBAQIF-UHFFFAOYSA-N
XLogP4.18
TPSA89.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)piperidin-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-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10288920) is 5-[[4-(aminomethyl)piperidin-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-(aminomethyl)piperidin-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-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 5-[[4-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PHYKCHVITBAQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8/c28-23-3-1-2-20(12-23)16-36-25-5-4-24(13-22(25)15-31-36)33-27-26-21(8-11-35(26)32-18-30-27)17-34-9-6-19(14-29)7-10-34/h1-5,8,11-13,15,18-19H,6-7,9-10,14,16-17,29H2,(H,30,32,33).
What are the key properties of 5-[[4-(aminomethyl)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[[4-(aminomethyl)piperidin-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 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)piperidin-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 10288920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).