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

C28H33F3N6O5S — CID 86692566

IUPACmethanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)O.Cc1cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H29F3N6O2.CH4O3S/c1-17-13-21(15-32-25(17)19-3-6-22(7-4-19)35-9-11-38-12-10-35)34-26(37)23-16-33-36(18(23)2)24-8-5-20(14-31-24)27(28,29)30;1-5(2,3)4/h3,5,8,13-16,22H,4,6-7,9-12H2,1-2H3,(H,34,37);1H3,(H,2,3,4)
InChIKeySDHYFPBWNWLKBT-UHFFFAOYSA-N
MW622.67 g/mol
LogP4.32
Rot. Bonds5

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

methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 86692566) has the molecular formula C28H33F3N6O5S and a molecular weight of 622.67 g/mol. Its IUPAC name is methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Namemethanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID86692566
Molecular FormulaC28H33F3N6O5S
Molecular Weight622.67 g/mol
Exact Mass622.22
IUPAC Namemethanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)O.Cc1cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H29F3N6O2.CH4O3S/c1-17-13-21(15-32-25(17)19-3-6-22(7-4-19)35-9-11-38-12-10-35)34-26(37)23-16-33-36(18(23)2)24-8-5-20(14-31-24)27(28,29)30;1-5(2,3)4/h3,5,8,13-16,22H,4,6-7,9-12H2,1-2H3,(H,34,37);1H3,(H,2,3,4)
InChIKeySDHYFPBWNWLKBT-UHFFFAOYSA-N
XLogP4.32
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 86692566) is methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CS(=O)(=O)O.Cc1cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is SDHYFPBWNWLKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2.CH4O3S/c1-17-13-21(15-32-25(17)19-3-6-22(7-4-19)35-9-11-38-12-10-35)34-26(37)23-16-33-36(18(23)2)24-8-5-20(14-31-24)27(28,29)30;1-5(2,3)4/h3,5,8,13-16,22H,4,6-7,9-12H2,1-2H3,(H,34,37);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
methanesulfonic acid;5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 622.67 g/mol, XLogP of 4.32, 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-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86692566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).