N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide

C27H31FN4O3S — CID 90866178

IUPACN-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide
SMILESC=C(CC)CC=C(C(=O)NC(C)c1cncc(S(=O)(=O)CC)c1)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H31FN4O3S/c1-6-18(3)8-13-25(26-17-30-32(20(26)5)23-11-9-22(28)10-12-23)27(33)31-19(4)21-14-24(16-29-15-21)36(34,35)7-2/h9-17,19H,3,6-8H2,1-2,4-5H3,(H,31,33)
InChIKeySQUVMWOYMYABJA-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.13
Rot. Bonds10

About N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide

N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide (PubChem CID 90866178) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide.

Molecular Properties

Compound NameN-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide
PubChem CID90866178
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC NameN-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide
SMILESC=C(CC)CC=C(C(=O)NC(C)c1cncc(S(=O)(=O)CC)c1)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H31FN4O3S/c1-6-18(3)8-13-25(26-17-30-32(20(26)5)23-11-9-22(28)10-12-23)27(33)31-19(4)21-14-24(16-29-15-21)36(34,35)7-2/h9-17,19H,3,6-8H2,1-2,4-5H3,(H,31,33)
InChIKeySQUVMWOYMYABJA-UHFFFAOYSA-N
XLogP5.13
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide
CID 90778567
1-(4-fluorophenyl)-5-methyl-4-(2-methyl-6-methylideneocta-1,3-dien-3-yl)pyrazole
CID 91312702
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
(2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119368921
2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119170322
5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butyl]pyridine-3-sulfonic acid
CID 59278267
N-(2-bromoprop-2-enyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47438698
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
CID 143965155
3-[[5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-3-pyridinyl]sulfonyl]propanoic acid
CID 59278301
1-(4-fluorophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 46414979
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46584396
N-(1-aminopropan-2-yl)-1-(4-fluorophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119582420

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide?
The IUPAC name of N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide (CID 90866178) is N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide.
What is the SMILES notation for N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide?
The canonical SMILES for N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide is C=C(CC)CC=C(C(=O)NC(C)c1cncc(S(=O)(=O)CC)c1)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide?
The InChIKey is SQUVMWOYMYABJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-6-18(3)8-13-25(26-17-30-32(20(26)5)23-11-9-22(28)10-12-23)27(33)31-19(4)21-14-24(16-29-15-21)36(34,35)7-2/h9-17,19H,3,6-8H2,1-2,4-5H3,(H,31,33).
What are the key properties of N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide?
N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide has a molecular weight of 510.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide is sourced from PubChem (CID 90866178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).