N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

C26H31FN4O5S — CID 158587199

IUPACN-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
SMILESCCn1nc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1
InChIInChI=1S/C26H31FN4O5S/c1-6-31-23(26(35-5)14-36-15-26)13-25(29-31)37(33,34)30-24(32)12-22-20(16(2)3)10-19(27)11-21(22)18-7-8-28-17(4)9-18/h7-11,13,16H,6,12,14-15H2,1-5H3,(H,30,32)
InChIKeyDWNRDGFHCJCUQY-UHFFFAOYSA-N
MW530.62 g/mol
LogP3.46
Rot. Bonds9

About N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (PubChem CID 158587199) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
PubChem CID158587199
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC NameN-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
SMILESCCn1nc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1
InChIInChI=1S/C26H31FN4O5S/c1-6-31-23(26(35-5)14-36-15-26)13-25(29-31)37(33,34)30-24(32)12-22-20(16(2)3)10-19(27)11-21(22)18-7-8-28-17(4)9-18/h7-11,13,16H,6,12,14-15H2,1-5H3,(H,30,32)
InChIKeyDWNRDGFHCJCUQY-UHFFFAOYSA-N
XLogP3.46
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The IUPAC name of N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (CID 158587199) is N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is CCn1nc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1.
What is the InChIKey of N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The InChIKey is DWNRDGFHCJCUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-6-31-23(26(35-5)14-36-15-26)13-25(29-31)37(33,34)30-24(32)12-22-20(16(2)3)10-19(27)11-21(22)18-7-8-28-17(4)9-18/h7-11,13,16H,6,12,14-15H2,1-5H3,(H,30,32).
What are the key properties of N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide has a molecular weight of 530.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 158587199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).