5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline

C28H28ClF2N7S — CID 172569885

IUPAC5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline
SMILESFc1cc(N2CCNCC2)ccc1-n1cc(-c2cc(Cl)cc(NSN3CCCC3)c2F)c(-c2ccncc2)n1
InChIInChI=1S/C28H28ClF2N7S/c29-20-15-22(27(31)25(16-20)35-39-37-11-1-2-12-37)23-18-38(34-28(23)19-5-7-32-8-6-19)26-4-3-21(17-24(26)30)36-13-9-33-10-14-36/h3-8,15-18,33,35H,1-2,9-14H2
InChIKeyVPRBVCCVMJBTKY-UHFFFAOYSA-N
MW568.10 g/mol
LogP6.01
Rot. Bonds7

About 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline

5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline (PubChem CID 172569885) has the molecular formula C28H28ClF2N7S and a molecular weight of 568.10 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline
PubChem CID172569885
Molecular FormulaC28H28ClF2N7S
Molecular Weight568.10 g/mol
Exact Mass567.18
IUPAC Name5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline
SMILESFc1cc(N2CCNCC2)ccc1-n1cc(-c2cc(Cl)cc(NSN3CCCC3)c2F)c(-c2ccncc2)n1
InChIInChI=1S/C28H28ClF2N7S/c29-20-15-22(27(31)25(16-20)35-39-37-11-1-2-12-37)23-18-38(34-28(23)19-5-7-32-8-6-19)26-4-3-21(17-24(26)30)36-13-9-33-10-14-36/h3-8,15-18,33,35H,1-2,9-14H2
InChIKeyVPRBVCCVMJBTKY-UHFFFAOYSA-N
XLogP6.01
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline?
The IUPAC name of 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline (CID 172569885) is 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline.
What is the SMILES notation for 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline?
The canonical SMILES for 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline is Fc1cc(N2CCNCC2)ccc1-n1cc(-c2cc(Cl)cc(NSN3CCCC3)c2F)c(-c2ccncc2)n1.
What is the InChIKey of 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline?
The InChIKey is VPRBVCCVMJBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7S/c29-20-15-22(27(31)25(16-20)35-39-37-11-1-2-12-37)23-18-38(34-28(23)19-5-7-32-8-6-19)26-4-3-21(17-24(26)30)36-13-9-33-10-14-36/h3-8,15-18,33,35H,1-2,9-14H2.
What are the key properties of 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline?
5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline has a molecular weight of 568.10 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline is sourced from PubChem (CID 172569885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).