4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide

C17H20F2N4O3S — CID 167848161

IUPAC4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide
SMILESCc1ccnc(-n2cc(S(=O)(=O)NC(=O)C3(C)CCC(F)(F)CC3)cn2)c1
InChIInChI=1S/C17H20F2N4O3S/c1-12-3-8-20-14(9-12)23-11-13(10-21-23)27(25,26)22-15(24)16(2)4-6-17(18,19)7-5-16/h3,8-11H,4-7H2,1-2H3,(H,22,24)
InChIKeyCGWIIUJLXZUPSJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.60
Rot. Bonds4

About 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide

4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide (PubChem CID 167848161) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide
PubChem CID167848161
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide
SMILESCc1ccnc(-n2cc(S(=O)(=O)NC(=O)C3(C)CCC(F)(F)CC3)cn2)c1
InChIInChI=1S/C17H20F2N4O3S/c1-12-3-8-20-14(9-12)23-11-13(10-21-23)27(25,26)22-15(24)16(2)4-6-17(18,19)7-5-16/h3,8-11H,4-7H2,1-2H3,(H,22,24)
InChIKeyCGWIIUJLXZUPSJ-UHFFFAOYSA-N
XLogP2.60
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide (CID 167848161) is 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide is Cc1ccnc(-n2cc(S(=O)(=O)NC(=O)C3(C)CCC(F)(F)CC3)cn2)c1.
What is the InChIKey of 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide?
The InChIKey is CGWIIUJLXZUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-12-3-8-20-14(9-12)23-11-13(10-21-23)27(25,26)22-15(24)16(2)4-6-17(18,19)7-5-16/h3,8-11H,4-7H2,1-2H3,(H,22,24).
What are the key properties of 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide?
4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methyl-N-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 167848161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).