methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C27H33F3N6O5S — CID 86692565

IUPACmethanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(C3CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H29F3N6O2.CH4O3S/c1-17-22(16-32-35(17)24-9-4-19(14-31-24)26(27,28)29)25(36)33-20-5-8-23(30-15-20)18-2-6-21(7-3-18)34-10-12-37-13-11-34;1-5(2,3)4/h4-5,8-9,14-16,18,21H,2-3,6-7,10-13H2,1H3,(H,33,36);1H3,(H,2,3,4)
InChIKeyJNIFJKFHRPSVPF-UHFFFAOYSA-N
MW610.66 g/mol
LogP4.10
Rot. Bonds5

About methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 86692565) has the molecular formula C27H33F3N6O5S and a molecular weight of 610.66 g/mol. Its IUPAC name is methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Namemethanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID86692565
Molecular FormulaC27H33F3N6O5S
Molecular Weight610.66 g/mol
Exact Mass610.22
IUPAC Namemethanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(C3CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H29F3N6O2.CH4O3S/c1-17-22(16-32-35(17)24-9-4-19(14-31-24)26(27,28)29)25(36)33-20-5-8-23(30-15-20)18-2-6-21(7-3-18)34-10-12-37-13-11-34;1-5(2,3)4/h4-5,8-9,14-16,18,21H,2-3,6-7,10-13H2,1H3,(H,33,36);1H3,(H,2,3,4)
InChIKeyJNIFJKFHRPSVPF-UHFFFAOYSA-N
XLogP4.10
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide 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 methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 86692565) is methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(C3CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is JNIFJKFHRPSVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2.CH4O3S/c1-17-22(16-32-35(17)24-9-4-19(14-31-24)26(27,28)29)25(36)33-20-5-8-23(30-15-20)18-2-6-21(7-3-18)34-10-12-37-13-11-34;1-5(2,3)4/h4-5,8-9,14-16,18,21H,2-3,6-7,10-13H2,1H3,(H,33,36);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 610.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;5-methyl-N-[6-(4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86692565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).