6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C27H27FN4O5S — CID 121251432

IUPAC6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3cc(F)cc(OC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)c(C)c1
InChIInChI=1S/C27H27FN4O5S/c1-15(2)36-21-13-19(12-20(28)14-21)23-7-6-22(26(33)32-38(34,35)24-8-9-29-31-24)27(30-23)37-25-17(4)10-16(3)11-18(25)5/h6-15H,1-5H3,(H,29,31)(H,32,33)
InChIKeyPXUVVRRYFPEPLR-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.23
Rot. Bonds8

About 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 121251432) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID121251432
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3cc(F)cc(OC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)c(C)c1
InChIInChI=1S/C27H27FN4O5S/c1-15(2)36-21-13-19(12-20(28)14-21)23-7-6-22(26(33)32-38(34,35)24-8-9-29-31-24)27(30-23)37-25-17(4)10-16(3)11-18(25)5/h6-15H,1-5H3,(H,29,31)(H,32,33)
InChIKeyPXUVVRRYFPEPLR-UHFFFAOYSA-N
XLogP5.23
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 121251432) is 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2ccn[nH]2)c(C)c1.
What is the InChIKey of 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is PXUVVRRYFPEPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-15(2)36-21-13-19(12-20(28)14-21)23-7-6-22(26(33)32-38(34,35)24-8-9-29-31-24)27(30-23)37-25-17(4)10-16(3)11-18(25)5/h6-15H,1-5H3,(H,29,31)(H,32,33).
What are the key properties of 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-5-propan-2-yloxyphenyl)-N-(1H-pyrazol-5-ylsulfonyl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121251432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).