1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H36F3N5O5S — CID 146286197

IUPAC1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1cnc(NCCOCC(F)(F)F)cc1OC
InChIInChI=1S/C25H36F3N5O5S/c1-5-33-23(19-14-30-21(12-20(19)37-3)29-10-11-38-15-25(26,27)28)16(2)22(32-33)24(34)31-13-17-6-8-18(9-7-17)39(4,35)36/h12,14,17-18H,5-11,13,15H2,1-4H3,(H,29,30)(H,31,34)
InChIKeySIWNMWVRFZEGNZ-UHFFFAOYSA-N
MW575.65 g/mol
LogP3.61
Rot. Bonds12

About 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286197) has the molecular formula C25H36F3N5O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286197
Molecular FormulaC25H36F3N5O5S
Molecular Weight575.65 g/mol
Exact Mass575.24
IUPAC Name1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1cnc(NCCOCC(F)(F)F)cc1OC
InChIInChI=1S/C25H36F3N5O5S/c1-5-33-23(19-14-30-21(12-20(19)37-3)29-10-11-38-15-25(26,27)28)16(2)22(32-33)24(34)31-13-17-6-8-18(9-7-17)39(4,35)36/h12,14,17-18H,5-11,13,15H2,1-4H3,(H,29,30)(H,31,34)
InChIKeySIWNMWVRFZEGNZ-UHFFFAOYSA-N
XLogP3.61
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286197) is 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1cnc(NCCOCC(F)(F)F)cc1OC.
What is the InChIKey of 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is SIWNMWVRFZEGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N5O5S/c1-5-33-23(19-14-30-21(12-20(19)37-3)29-10-11-38-15-25(26,27)28)16(2)22(32-33)24(34)31-13-17-6-8-18(9-7-17)39(4,35)36/h12,14,17-18H,5-11,13,15H2,1-4H3,(H,29,30)(H,31,34).
What are the key properties of 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 575.65 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-methoxy-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3-pyridinyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).