2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline

C27H28F2N6S — CID 172569693

IUPAC2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline
SMILESCCCSNc1cc(F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C27H28F2N6S/c1-2-15-36-33-25-17-20(28)16-23(26(25)29)24-18-35(32-27(24)19-7-9-30-10-8-19)22-5-3-21(4-6-22)34-13-11-31-12-14-34/h3-10,16-18,31,33H,2,11-15H2,1H3
InChIKeyAYLYJLNSXSADBJ-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.76
Rot. Bonds8

About 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline

2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline (PubChem CID 172569693) has the molecular formula C27H28F2N6S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline.

Molecular Properties

Compound Name2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline
PubChem CID172569693
Molecular FormulaC27H28F2N6S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline
SMILESCCCSNc1cc(F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C27H28F2N6S/c1-2-15-36-33-25-17-20(28)16-23(26(25)29)24-18-35(32-27(24)19-7-9-30-10-8-19)22-5-3-21(4-6-22)34-13-11-31-12-14-34/h3-10,16-18,31,33H,2,11-15H2,1H3
InChIKeyAYLYJLNSXSADBJ-UHFFFAOYSA-N
XLogP5.76
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
CID 172570210
[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone
CID 172570497
5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline
CID 172570381
N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide
CID 178178854
5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline
CID 172569885
4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine
CID 15837968
4-[4-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridine
CID 56951008
N-[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]-2,5-difluorophenyl]pyrrolidine-1-sulfonamide
CID 178178983
tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate
CID 172570191
tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate
CID 172570218
tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
CID 172570097
tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569937

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline?
The IUPAC name of 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline (CID 172569693) is 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline.
What is the SMILES notation for 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline?
The canonical SMILES for 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline is CCCSNc1cc(F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F.
What is the InChIKey of 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline?
The InChIKey is AYLYJLNSXSADBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6S/c1-2-15-36-33-25-17-20(28)16-23(26(25)29)24-18-35(32-27(24)19-7-9-30-10-8-19)22-5-3-21(4-6-22)34-13-11-31-12-14-34/h3-10,16-18,31,33H,2,11-15H2,1H3.
What are the key properties of 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline?
2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline has a molecular weight of 506.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline is sourced from PubChem (CID 172569693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).