5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole

C25H32F5N4O5S- — CID 153296270

IUPAC5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole
SMILESCCn1nc(C(=O)NCC2(O)CCC(NS(=O)[O-])CC2)c(C)c1-c1ccc(C[C@H](C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O5S/c1-4-34-21(18-6-5-16(11-14(2)25(28,29)30)12-19(18)39-23(26)27)15(3)20(32-34)22(35)31-13-24(36)9-7-17(8-10-24)33-40(37)38/h5-6,12,14,17,23,33,36H,4,7-11,13H2,1-3H3,(H,31,35)(H,37,38)/p-1/t14-,17?,24?/m0/s1
InChIKeyCFYBSQXMCHTNDZ-SRIIMDALSA-M
MW595.61 g/mol
LogP4.01
Rot. Bonds11

About 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole

5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole (PubChem CID 153296270) has the molecular formula C25H32F5N4O5S- and a molecular weight of 595.61 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole
PubChem CID153296270
Molecular FormulaC25H32F5N4O5S-
Molecular Weight595.61 g/mol
Exact Mass595.20
IUPAC Name5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole
SMILESCCn1nc(C(=O)NCC2(O)CCC(NS(=O)[O-])CC2)c(C)c1-c1ccc(C[C@H](C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O5S/c1-4-34-21(18-6-5-16(11-14(2)25(28,29)30)12-19(18)39-23(26)27)15(3)20(32-34)22(35)31-13-24(36)9-7-17(8-10-24)33-40(37)38/h5-6,12,14,17,23,33,36H,4,7-11,13H2,1-3H3,(H,31,35)(H,37,38)/p-1/t14-,17?,24?/m0/s1
InChIKeyCFYBSQXMCHTNDZ-SRIIMDALSA-M
XLogP4.01
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
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 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole?
The IUPAC name of 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole (CID 153296270) is 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole.
What is the SMILES notation for 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole?
The canonical SMILES for 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole is CCn1nc(C(=O)NCC2(O)CCC(NS(=O)[O-])CC2)c(C)c1-c1ccc(C[C@H](C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole?
The InChIKey is CFYBSQXMCHTNDZ-SRIIMDALSA-M. The full InChI is InChI=1S/C25H33F5N4O5S/c1-4-34-21(18-6-5-16(11-14(2)25(28,29)30)12-19(18)39-23(26)27)15(3)20(32-34)22(35)31-13-24(36)9-7-17(8-10-24)33-40(37)38/h5-6,12,14,17,23,33,36H,4,7-11,13H2,1-3H3,(H,31,35)(H,37,38)/p-1/t14-,17?,24?/m0/s1.
What are the key properties of 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole?
5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole has a molecular weight of 595.61 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[1-hydroxy-4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]-4-methylpyrazole is sourced from PubChem (CID 153296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).