1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide

C27H34F2N4O6S — CID 151836994

IUPAC1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
SMILESCCOc1cncc(Oc2c(C)c(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)nn2C(C)(C)C)c1C(F)F
InChIInChI=1S/C27H34F2N4O6S/c1-7-38-20-13-30-14-21(22(20)24(28)29)39-26-16(3)23(32-33(26)27(4,5)6)25(35)31-19(15-34)17-9-11-18(12-10-17)40(36,37)8-2/h9-14,19,24,34H,7-8,15H2,1-6H3,(H,31,35)
InChIKeySFWCMFCOFKNDAV-UHFFFAOYSA-N
MW580.65 g/mol
LogP4.73
Rot. Bonds11

About 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide

1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide (PubChem CID 151836994) has the molecular formula C27H34F2N4O6S and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
PubChem CID151836994
Molecular FormulaC27H34F2N4O6S
Molecular Weight580.65 g/mol
Exact Mass580.22
IUPAC Name1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
SMILESCCOc1cncc(Oc2c(C)c(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)nn2C(C)(C)C)c1C(F)F
InChIInChI=1S/C27H34F2N4O6S/c1-7-38-20-13-30-14-21(22(20)24(28)29)39-26-16(3)23(32-33(26)27(4,5)6)25(35)31-19(15-34)17-9-11-18(12-10-17)40(36,37)8-2/h9-14,19,24,34H,7-8,15H2,1-6H3,(H,31,35)
InChIKeySFWCMFCOFKNDAV-UHFFFAOYSA-N
XLogP4.73
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 152690994
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150771224
1-tert-butyl-5-[[5-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
CID 147875249
1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde
CID 142395130
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 151877468
ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
CID 142395035
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150167969
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150115025
1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 151119845
1-tert-butyl-5-[[5-ethoxy-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]pyrazole-3-carboxamide;cyclopentane;formaldehyde
CID 142394835
ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
CID 142394975
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide (CID 151836994) is 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide is CCOc1cncc(Oc2c(C)c(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)nn2C(C)(C)C)c1C(F)F.
What is the InChIKey of 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is SFWCMFCOFKNDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O6S/c1-7-38-20-13-30-14-21(22(20)24(28)29)39-26-16(3)23(32-33(26)27(4,5)6)25(35)31-19(15-34)17-9-11-18(12-10-17)40(36,37)8-2/h9-14,19,24,34H,7-8,15H2,1-6H3,(H,31,35).
What are the key properties of 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide?
1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 580.65 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 151836994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).