[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate

C35H31F4N5O4S — CID 67361805

IUPAC[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate
SMILESO=C(OCN(c1ccc(F)c(-c2nn(CCN3CCCCC3)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C35H31F4N5O4S/c36-26-9-10-28(37)31(21-26)49(46,47)44(23-48-35(45)25-7-3-1-4-8-25)30-12-11-29(38)32(33(30)39)34-27(24-13-15-40-16-14-24)22-43(41-34)20-19-42-17-5-2-6-18-42/h1,3-4,7-16,21-22H,2,5-6,17-20,23H2
InChIKeyHDFUFDTWSWFCRJ-UHFFFAOYSA-N
MW693.72 g/mol
LogP6.66
Rot. Bonds11

About [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate

[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate (PubChem CID 67361805) has the molecular formula C35H31F4N5O4S and a molecular weight of 693.72 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate
PubChem CID67361805
Molecular FormulaC35H31F4N5O4S
Molecular Weight693.72 g/mol
Exact Mass693.20
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate
SMILESO=C(OCN(c1ccc(F)c(-c2nn(CCN3CCCCC3)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C35H31F4N5O4S/c36-26-9-10-28(37)31(21-26)49(46,47)44(23-48-35(45)25-7-3-1-4-8-25)30-12-11-29(38)32(33(30)39)34-27(24-13-15-40-16-14-24)22-43(41-34)20-19-42-17-5-2-6-18-42/h1,3-4,7-16,21-22H,2,5-6,17-20,23H2
InChIKeyHDFUFDTWSWFCRJ-UHFFFAOYSA-N
XLogP6.66
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.72
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate (CID 67361805) is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate.
What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate is O=C(OCN(c1ccc(F)c(-c2nn(CCN3CCCCC3)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F)c1ccccc1.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
The InChIKey is HDFUFDTWSWFCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N5O4S/c36-26-9-10-28(37)31(21-26)49(46,47)44(23-48-35(45)25-7-3-1-4-8-25)30-12-11-29(38)32(33(30)39)34-27(24-13-15-40-16-14-24)22-43(41-34)20-19-42-17-5-2-6-18-42/h1,3-4,7-16,21-22H,2,5-6,17-20,23H2.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate?
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate has a molecular weight of 693.72 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl benzoate is sourced from PubChem (CID 67361805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).