[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine

C24H25FN8 — CID 135438541

IUPAC[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine
SMILESNCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)
InChIKeyPTTHTNNSSNKMSD-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.89
Rot. Bonds5

About [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine

[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine (PubChem CID 135438541) has the molecular formula C24H25FN8 and a molecular weight of 444.52 g/mol. Its IUPAC name is [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine
PubChem CID135438541
Molecular FormulaC24H25FN8
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine
SMILESNCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)
InChIKeyPTTHTNNSSNKMSD-UHFFFAOYSA-N
XLogP3.89
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine?
The IUPAC name of [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine (CID 135438541) is [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine.
What is the SMILES notation for [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine?
The canonical SMILES for [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine is NCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1.
What is the InChIKey of [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine?
The InChIKey is PTTHTNNSSNKMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32).
What are the key properties of [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine?
[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine has a molecular weight of 444.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine is sourced from PubChem (CID 135438541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).