N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine

C28H36FN9OS — CID 118684980

IUPACN-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCOc1nc(-c2nc(Nc3c4c(nn3CCF)CCCC4)sc2CN2CCN(C)CC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H36FN9OS/c1-19-16-37(18-30-19)23-9-8-22(31-27(23)39-3)25-24(17-36-14-12-35(2)13-15-36)40-28(32-25)33-26-20-6-4-5-7-21(20)34-38(26)11-10-29/h8-9,16,18H,4-7,10-15,17H2,1-3H3,(H,32,33)
InChIKeyNBMOFBQMNLYLJG-UHFFFAOYSA-N
MW565.72 g/mol
LogP4.24
Rot. Bonds9

About N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine

N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 118684980) has the molecular formula C28H36FN9OS and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID118684980
Molecular FormulaC28H36FN9OS
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC NameN-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCOc1nc(-c2nc(Nc3c4c(nn3CCF)CCCC4)sc2CN2CCN(C)CC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H36FN9OS/c1-19-16-37(18-30-19)23-9-8-22(31-27(23)39-3)25-24(17-36-14-12-35(2)13-15-36)40-28(32-25)33-26-20-6-4-5-7-21(20)34-38(26)11-10-29/h8-9,16,18H,4-7,10-15,17H2,1-3H3,(H,32,33)
InChIKeyNBMOFBQMNLYLJG-UHFFFAOYSA-N
XLogP4.24
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine (CID 118684980) is N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine is COc1nc(-c2nc(Nc3c4c(nn3CCF)CCCC4)sc2CN2CCN(C)CC2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is NBMOFBQMNLYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9OS/c1-19-16-37(18-30-19)23-9-8-22(31-27(23)39-3)25-24(17-36-14-12-35(2)13-15-36)40-28(32-25)33-26-20-6-4-5-7-21(20)34-38(26)11-10-29/h8-9,16,18H,4-7,10-15,17H2,1-3H3,(H,32,33).
What are the key properties of N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine?
N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 565.72 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118684980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).