4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine

C27H32FN7S — CID 155520838

IUPAC4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCN4CCCCC4)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C27H32FN7S/c1-19-16-34(18-29-19)25-10-9-20(15-22(25)28)24-17-36-27(30-24)31-26-21-7-3-4-8-23(21)32-35(26)14-13-33-11-5-2-6-12-33/h9-10,15-18H,2-8,11-14H2,1H3,(H,30,31)
InChIKeyHFTAKVMICDACAT-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.75
Rot. Bonds7

About 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 155520838) has the molecular formula C27H32FN7S and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
PubChem CID155520838
Molecular FormulaC27H32FN7S
Molecular Weight505.67 g/mol
Exact Mass505.24
IUPAC Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCN4CCCCC4)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C27H32FN7S/c1-19-16-34(18-29-19)25-10-9-20(15-22(25)28)24-17-36-27(30-24)31-26-21-7-3-4-8-23(21)32-35(26)14-13-33-11-5-2-6-12-33/h9-10,15-18H,2-8,11-14H2,1H3,(H,30,31)
InChIKeyHFTAKVMICDACAT-UHFFFAOYSA-N
XLogP5.75
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (CID 155520838) is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCN4CCCCC4)CCCC5)n3)cc2F)cn1.
What is the InChIKey of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is HFTAKVMICDACAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7S/c1-19-16-34(18-29-19)25-10-9-20(15-22(25)28)24-17-36-27(30-24)31-26-21-7-3-4-8-23(21)32-35(26)14-13-33-11-5-2-6-12-33/h9-10,15-18H,2-8,11-14H2,1H3,(H,30,31).
What are the key properties of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 505.67 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155520838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).