N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C30H33F3N6O2S — CID 66729662

IUPACN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCN1CCC(n2cc(-c3ccnc(NC(C)(C)C)c3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C30H33F3N6O2S/c1-30(2,3)35-27-16-19(10-13-34-27)23-18-39(21-11-14-38(4)15-12-21)36-29(23)22-6-5-7-25(28(22)33)37-42(40,41)26-17-20(31)8-9-24(26)32/h5-10,13,16-18,21,37H,11-12,14-15H2,1-4H3,(H,34,35)
InChIKeyJGUGZVHRSQEIKK-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.31
Rot. Bonds7

About N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 66729662) has the molecular formula C30H33F3N6O2S and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID66729662
Molecular FormulaC30H33F3N6O2S
Molecular Weight598.70 g/mol
Exact Mass598.23
IUPAC NameN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCN1CCC(n2cc(-c3ccnc(NC(C)(C)C)c3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C30H33F3N6O2S/c1-30(2,3)35-27-16-19(10-13-34-27)23-18-39(21-11-14-38(4)15-12-21)36-29(23)22-6-5-7-25(28(22)33)37-42(40,41)26-17-20(31)8-9-24(26)32/h5-10,13,16-18,21,37H,11-12,14-15H2,1-4H3,(H,34,35)
InChIKeyJGUGZVHRSQEIKK-UHFFFAOYSA-N
XLogP6.31
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 66729662) is N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is CN1CCC(n2cc(-c3ccnc(NC(C)(C)C)c3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.
What is the InChIKey of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is JGUGZVHRSQEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2S/c1-30(2,3)35-27-16-19(10-13-34-27)23-18-39(21-11-14-38(4)15-12-21)36-29(23)22-6-5-7-25(28(22)33)37-42(40,41)26-17-20(31)8-9-24(26)32/h5-10,13,16-18,21,37H,11-12,14-15H2,1-4H3,(H,34,35).
What are the key properties of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 598.70 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 66729662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).