5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H31F2N7 — CID 58529397

IUPAC5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(CCCCN3CCC(F)(F)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C29H31F2N7/c30-29(31)11-14-36(15-12-29)13-5-4-8-24-17-25(27-28(32)33-20-34-38(24)27)22-9-10-23-19-37(35-26(23)16-22)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,16-17,19-20H,4-5,8,11-15,18H2,(H2,32,33,34)
InChIKeyXCBVANZBZDQBCU-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.43
Rot. Bonds8

About 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529397) has the molecular formula C29H31F2N7 and a molecular weight of 515.61 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529397
Molecular FormulaC29H31F2N7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Name5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(CCCCN3CCC(F)(F)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C29H31F2N7/c30-29(31)11-14-36(15-12-29)13-5-4-8-24-17-25(27-28(32)33-20-34-38(24)27)22-9-10-23-19-37(35-26(23)16-22)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,16-17,19-20H,4-5,8,11-15,18H2,(H2,32,33,34)
InChIKeyXCBVANZBZDQBCU-UHFFFAOYSA-N
XLogP5.43
TPSA77.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529397) is 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(CCCCN3CCC(F)(F)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XCBVANZBZDQBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7/c30-29(31)11-14-36(15-12-29)13-5-4-8-24-17-25(27-28(32)33-20-34-38(24)27)22-9-10-23-19-37(35-26(23)16-22)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,16-17,19-20H,4-5,8,11-15,18H2,(H2,32,33,34).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 515.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).