1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide

C28H36F2N4O5S — CID 135199687

IUPAC1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
SMILESCCCC(F)(F)c1c(CO)cncc1Oc1c(C)c(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)nn1C(C)(C)C
InChIInChI=1S/C28H36F2N4O5S/c1-7-13-28(29,30)23-20(17-35)15-31-16-22(23)39-26-18(3)24(33-34(26)27(4,5)6)25(36)32-14-19-9-11-21(12-10-19)40(37,38)8-2/h9-12,15-16,35H,7-8,13-14,17H2,1-6H3,(H,32,36)
InChIKeyLROHVTGVCAUPAH-UHFFFAOYSA-N
MW578.68 g/mol
LogP5.24
Rot. Bonds11

About 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide

1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide (PubChem CID 135199687) has the molecular formula C28H36F2N4O5S and a molecular weight of 578.68 g/mol. Its IUPAC name is 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
PubChem CID135199687
Molecular FormulaC28H36F2N4O5S
Molecular Weight578.68 g/mol
Exact Mass578.24
IUPAC Name1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
SMILESCCCC(F)(F)c1c(CO)cncc1Oc1c(C)c(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)nn1C(C)(C)C
InChIInChI=1S/C28H36F2N4O5S/c1-7-13-28(29,30)23-20(17-35)15-31-16-22(23)39-26-18(3)24(33-34(26)27(4,5)6)25(36)32-14-19-9-11-21(12-10-19)40(37,38)8-2/h9-12,15-16,35H,7-8,13-14,17H2,1-6H3,(H,32,36)
InChIKeyLROHVTGVCAUPAH-UHFFFAOYSA-N
XLogP5.24
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide (CID 135199687) is 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide is CCCC(F)(F)c1c(CO)cncc1Oc1c(C)c(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is LROHVTGVCAUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O5S/c1-7-13-28(29,30)23-20(17-35)15-31-16-22(23)39-26-18(3)24(33-34(26)27(4,5)6)25(36)32-14-19-9-11-21(12-10-19)40(37,38)8-2/h9-12,15-16,35H,7-8,13-14,17H2,1-6H3,(H,32,36).
What are the key properties of 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide?
1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[4-(1,1-difluorobutyl)-5-(hydroxymethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135199687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).