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

C22H22F2N6S — CID 155563081

IUPACN-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C22H22F2N6S/c1-14-11-29(13-25-14)20-7-6-15(10-17(20)24)19-12-31-22(26-19)27-21-16-4-2-3-5-18(16)28-30(21)9-8-23/h6-7,10-13H,2-5,8-9H2,1H3,(H,26,27)
InChIKeyRDFQILZGGKZRSA-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.23
Rot. Bonds6

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

N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 155563081) has the molecular formula C22H22F2N6S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID155563081
Molecular FormulaC22H22F2N6S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC NameN-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C22H22F2N6S/c1-14-11-29(13-25-14)20-7-6-15(10-17(20)24)19-12-31-22(26-19)27-21-16-4-2-3-5-18(16)28-30(21)9-8-23/h6-7,10-13H,2-5,8-9H2,1H3,(H,26,27)
InChIKeyRDFQILZGGKZRSA-UHFFFAOYSA-N
XLogP5.23
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 155563081) is N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1.
What is the InChIKey of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is RDFQILZGGKZRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6S/c1-14-11-29(13-25-14)20-7-6-15(10-17(20)24)19-12-31-22(26-19)27-21-16-4-2-3-5-18(16)28-30(21)9-8-23/h6-7,10-13H,2-5,8-9H2,1H3,(H,26,27).
What are the key properties of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 440.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155563081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).