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

C23H25FN6S — CID 155550079

IUPAC4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C23H25FN6S/c1-14(2)30-22(17-6-4-5-7-19(17)28-30)27-23-26-20(12-31-23)16-8-9-21(18(24)10-16)29-11-15(3)25-13-29/h8-14H,4-7H2,1-3H3,(H,26,27)
InChIKeyUSLVHCPUMCNGMW-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.84
Rot. Bonds5

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

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine (PubChem CID 155550079) has the molecular formula C23H25FN6S and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-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-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
PubChem CID155550079
Molecular FormulaC23H25FN6S
Molecular Weight436.56 g/mol
Exact Mass436.18
IUPAC Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C23H25FN6S/c1-14(2)30-22(17-6-4-5-7-19(17)28-30)27-23-26-20(12-31-23)16-8-9-21(18(24)10-16)29-11-15(3)25-13-29/h8-14H,4-7H2,1-3H3,(H,26,27)
InChIKeyUSLVHCPUMCNGMW-UHFFFAOYSA-N
XLogP5.84
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-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-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine (CID 155550079) is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1.
What is the InChIKey of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is USLVHCPUMCNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6S/c1-14(2)30-22(17-6-4-5-7-19(17)28-30)27-23-26-20(12-31-23)16-8-9-21(18(24)10-16)29-11-15(3)25-13-29/h8-14H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine?
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 436.56 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 155550079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).