N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

C28H31F3N4O4S — CID 123313195

IUPACN-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
SMILESCCCC(CCO)n1cc(C2=CC=NCC2)c(-c2cccc(N(COC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C28H31F3N4O4S/c1-3-5-21(12-15-36)34-17-23(19-10-13-32-14-11-19)28(33-34)22-6-4-7-25(27(22)31)35(18-39-2)40(37,38)26-16-20(29)8-9-24(26)30/h4,6-10,13,16-17,21,36H,3,5,11-12,14-15,18H2,1-2H3
InChIKeyGPOHWRKLICRSDP-UHFFFAOYSA-N
MW576.64 g/mol
LogP5.35
Rot. Bonds12

About N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (PubChem CID 123313195) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
PubChem CID123313195
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC NameN-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
SMILESCCCC(CCO)n1cc(C2=CC=NCC2)c(-c2cccc(N(COC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C28H31F3N4O4S/c1-3-5-21(12-15-36)34-17-23(19-10-13-32-14-11-19)28(33-34)22-6-4-7-25(27(22)31)35(18-39-2)40(37,38)26-16-20(29)8-9-24(26)30/h4,6-10,13,16-17,21,36H,3,5,11-12,14-15,18H2,1-2H3
InChIKeyGPOHWRKLICRSDP-UHFFFAOYSA-N
XLogP5.35
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (CID 123313195) is N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is CCCC(CCO)n1cc(C2=CC=NCC2)c(-c2cccc(N(COC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is GPOHWRKLICRSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-3-5-21(12-15-36)34-17-23(19-10-13-32-14-11-19)28(33-34)22-6-4-7-25(27(22)31)35(18-39-2)40(37,38)26-16-20(29)8-9-24(26)30/h4,6-10,13,16-17,21,36H,3,5,11-12,14-15,18H2,1-2H3.
What are the key properties of N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 576.64 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 123313195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).