N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride

C23H34Cl2F2N6OS — CID 155546455

IUPACN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCC(F)(F)CC1.Cl.Cl
InChIInChI=1S/C23H32F2N6OS.2ClH/c1-15-18(14-26-31(15)17-6-8-23(24,25)9-7-17)20(32)28-22-27-19(16-4-3-5-16)21(33-22)30-12-10-29(2)11-13-30;;/h14,16-17H,3-13H2,1-2H3,(H,27,28,32);2*1H
InChIKeyFDPJLHBRTJFRRM-UHFFFAOYSA-N
MW551.54 g/mol
LogP5.51
Rot. Bonds5

About N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride

N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride (PubChem CID 155546455) has the molecular formula C23H34Cl2F2N6OS and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
PubChem CID155546455
Molecular FormulaC23H34Cl2F2N6OS
Molecular Weight551.54 g/mol
Exact Mass550.19
IUPAC NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCC(F)(F)CC1.Cl.Cl
InChIInChI=1S/C23H32F2N6OS.2ClH/c1-15-18(14-26-31(15)17-6-8-23(24,25)9-7-17)20(32)28-22-27-19(16-4-3-5-16)21(33-22)30-12-10-29(2)11-13-30;;/h14,16-17H,3-13H2,1-2H3,(H,27,28,32);2*1H
InChIKeyFDPJLHBRTJFRRM-UHFFFAOYSA-N
XLogP5.51
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride (CID 155546455) is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCC(F)(F)CC1.Cl.Cl.
What is the InChIKey of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
The InChIKey is FDPJLHBRTJFRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6OS.2ClH/c1-15-18(14-26-31(15)17-6-8-23(24,25)9-7-17)20(32)28-22-27-19(16-4-3-5-16)21(33-22)30-12-10-29(2)11-13-30;;/h14,16-17H,3-13H2,1-2H3,(H,27,28,32);2*1H.
What are the key properties of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride has a molecular weight of 551.54 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 155546455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).