4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine

C25H33F5N5O4S- — CID 153296787

IUPAC4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
SMILESCCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(C)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H34F5N5O4S/c1-5-35-21(18-13-31-17(10-19(18)39-23(26)27)11-24(3,4)25(28,29)30)14(2)20(33-35)22(36)32-12-15-6-8-16(9-7-15)34-40(37)38/h10,13,15-16,23,34H,5-9,11-12H2,1-4H3,(H,32,36)(H,37,38)/p-1
InChIKeyVCFNITOBHFLBQI-UHFFFAOYSA-M
MW594.63 g/mol
LogP4.68
Rot. Bonds11

About 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine

4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (PubChem CID 153296787) has the molecular formula C25H33F5N5O4S- and a molecular weight of 594.63 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
PubChem CID153296787
Molecular FormulaC25H33F5N5O4S-
Molecular Weight594.63 g/mol
Exact Mass594.22
IUPAC Name4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
SMILESCCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(C)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H34F5N5O4S/c1-5-35-21(18-13-31-17(10-19(18)39-23(26)27)11-24(3,4)25(28,29)30)14(2)20(33-35)22(36)32-12-15-6-8-16(9-7-15)34-40(37)38/h10,13,15-16,23,34H,5-9,11-12H2,1-4H3,(H,32,36)(H,37,38)/p-1
InChIKeyVCFNITOBHFLBQI-UHFFFAOYSA-M
XLogP4.68
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The IUPAC name of 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (CID 153296787) is 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The canonical SMILES for 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is CCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(C)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The InChIKey is VCFNITOBHFLBQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H34F5N5O4S/c1-5-35-21(18-13-31-17(10-19(18)39-23(26)27)11-24(3,4)25(28,29)30)14(2)20(33-35)22(36)32-12-15-6-8-16(9-7-15)34-40(37)38/h10,13,15-16,23,34H,5-9,11-12H2,1-4H3,(H,32,36)(H,37,38)/p-1.
What are the key properties of 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine has a molecular weight of 594.63 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-[1-ethyl-4-methyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-5-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 153296787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).