N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide

C25H21ClF3N5O2S — CID 172570328

IUPACN-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide
SMILESNc1cc(F)c(-n2cc(-c3cc(Cl)cc(NS(=O)(=O)C4CCCC4)c3F)c(-c3ccncc3)n2)c(F)c1
InChIInChI=1S/C25H21ClF3N5O2S/c26-15-9-18(23(29)22(10-15)33-37(35,36)17-3-1-2-4-17)19-13-34(25-20(27)11-16(30)12-21(25)28)32-24(19)14-5-7-31-8-6-14/h5-13,17,33H,1-4,30H2
InChIKeyJBBAWUMIPDMWEQ-UHFFFAOYSA-N
MW547.99 g/mol
LogP5.94
Rot. Bonds6

About N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide

N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide (PubChem CID 172570328) has the molecular formula C25H21ClF3N5O2S and a molecular weight of 547.99 g/mol. Its IUPAC name is N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide
PubChem CID172570328
Molecular FormulaC25H21ClF3N5O2S
Molecular Weight547.99 g/mol
Exact Mass547.11
IUPAC NameN-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide
SMILESNc1cc(F)c(-n2cc(-c3cc(Cl)cc(NS(=O)(=O)C4CCCC4)c3F)c(-c3ccncc3)n2)c(F)c1
InChIInChI=1S/C25H21ClF3N5O2S/c26-15-9-18(23(29)22(10-15)33-37(35,36)17-3-1-2-4-17)19-13-34(25-20(27)11-16(30)12-21(25)28)32-24(19)14-5-7-31-8-6-14/h5-13,17,33H,1-4,30H2
InChIKeyJBBAWUMIPDMWEQ-UHFFFAOYSA-N
XLogP5.94
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.99
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide
CID 178178735
N-[5-chloro-3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide
CID 178178691
5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline
CID 172570381
tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 178178916
N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 178179033
N-[5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentanesulfonamide
CID 172570346
4-chloro-2-(cyclopentylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 105361632
N-(4-amino-2-fluorophenyl)oxane-4-sulfonamide
CID 62048974
N-[5-chloro-3-(2-cyclopropyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]methanesulfonamide
CID 141292396
2,5-difluoro-N-[2-fluoro-3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]benzenesulfonamide
CID 86693825
1,1,1-trifluoro-N-[4-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]methanesulfonamide
CID 51353260
tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate
CID 172570218

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
The IUPAC name of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide (CID 172570328) is N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
The canonical SMILES for N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide is Nc1cc(F)c(-n2cc(-c3cc(Cl)cc(NS(=O)(=O)C4CCCC4)c3F)c(-c3ccncc3)n2)c(F)c1.
What is the InChIKey of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
The InChIKey is JBBAWUMIPDMWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2S/c26-15-9-18(23(29)22(10-15)33-37(35,36)17-3-1-2-4-17)19-13-34(25-20(27)11-16(30)12-21(25)28)32-24(19)14-5-7-31-8-6-14/h5-13,17,33H,1-4,30H2.
What are the key properties of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide has a molecular weight of 547.99 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide is sourced from PubChem (CID 172570328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).