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

C23H25FN6OS — CID 155568726

IUPAC4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
SMILESCOCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIInChI=1S/C23H25FN6OS/c1-15-12-29(14-25-15)21-8-7-16(11-18(21)24)20-13-32-23(26-20)27-22-17-5-3-4-6-19(17)28-30(22)9-10-31-2/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,26,27)
InChIKeyDGLAFTALBNGMJC-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.91
Rot. Bonds7

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

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 155568726) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-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-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
PubChem CID155568726
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
SMILESCOCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIInChI=1S/C23H25FN6OS/c1-15-12-29(14-25-15)21-8-7-16(11-18(21)24)20-13-32-23(26-20)27-22-17-5-3-4-6-19(17)28-30(22)9-10-31-2/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,26,27)
InChIKeyDGLAFTALBNGMJC-UHFFFAOYSA-N
XLogP4.91
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methoxyethyl)-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-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine (CID 155568726) is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is COCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2.
What is the InChIKey of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is DGLAFTALBNGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-15-12-29(14-25-15)21-8-7-16(11-18(21)24)20-13-32-23(26-20)27-22-17-5-3-4-6-19(17)28-30(22)9-10-31-2/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine?
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 452.56 g/mol, XLogP of 4.91, 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-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155568726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).