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

C24H30ClF5N5O4S- — CID 147174053

IUPAC5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
SMILESCCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C24H31ClF5N5O4S/c1-4-35-20(16-12-31-15(9-17(16)39-22(26)27)10-23(2,3)24(28,29)30)18(25)19(33-35)21(36)32-11-13-5-7-14(8-6-13)34-40(37)38/h9,12-14,22,34H,4-8,10-11H2,1-3H3,(H,32,36)(H,37,38)/p-1
InChIKeyRERZJDDLFDHNNU-UHFFFAOYSA-M
MW615.05 g/mol
LogP5.02
Rot. Bonds11

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

5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (PubChem CID 147174053) has the molecular formula C24H30ClF5N5O4S- and a molecular weight of 615.05 g/mol. Its IUPAC name is 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.

Molecular Properties

Compound Name5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
PubChem CID147174053
Molecular FormulaC24H30ClF5N5O4S-
Molecular Weight615.05 g/mol
Exact Mass614.16
IUPAC Name5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
SMILESCCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C24H31ClF5N5O4S/c1-4-35-20(16-12-31-15(9-17(16)39-22(26)27)10-23(2,3)24(28,29)30)18(25)19(33-35)21(36)32-11-13-5-7-14(8-6-13)34-40(37)38/h9,12-14,22,34H,4-8,10-11H2,1-3H3,(H,32,36)(H,37,38)/p-1
InChIKeyRERZJDDLFDHNNU-UHFFFAOYSA-M
XLogP5.02
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine with MolForge

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Related Compounds

US10975057, Example 10
CID 146286231
US11034658, Example 46
CID 153296684
US11034658, Example 9
CID 153296722
US11034658, Example 49
CID 153296756
US11034658, Example 45
CID 153296821
US10975037, Example 51
CID 156907676
US10975057, Example 23
CID 146286238
US10975057, Example 21
CID 146286251
US10975057, Example 98
CID 146286360
US10975057, Example 25
CID 146286378
US10975057, Example 41
CID 153296607
US11034658, Example 43
CID 153296681

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The IUPAC name of 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (CID 147174053) is 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The canonical SMILES for 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is CCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The InChIKey is RERZJDDLFDHNNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31ClF5N5O4S/c1-4-35-20(16-12-31-15(9-17(16)39-22(26)27)10-23(2,3)24(28,29)30)18(25)19(33-35)21(36)32-11-13-5-7-14(8-6-13)34-40(37)38/h9,12-14,22,34H,4-8,10-11H2,1-3H3,(H,32,36)(H,37,38)/p-1.
What are the key properties of 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine has a molecular weight of 615.05 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-ethyl-5-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 147174053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).