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

C29H30ClFN6S — CID 172570381

IUPAC5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline
SMILESFc1c(NSC2CCCC2)cc(Cl)cc1-c1cn(-c2ccc(N3CCNCC3)cc2)nc1-c1ccncc1
InChIInChI=1S/C29H30ClFN6S/c30-21-17-25(28(31)27(18-21)35-38-24-3-1-2-4-24)26-19-37(34-29(26)20-9-11-32-12-10-20)23-7-5-22(6-8-23)36-15-13-33-14-16-36/h5-12,17-19,24,33,35H,1-4,13-16H2
InChIKeyRFAOOKAOMKFUOP-UHFFFAOYSA-N
MW549.12 g/mol
LogP6.81
Rot. Bonds7

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

5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline (PubChem CID 172570381) has the molecular formula C29H30ClFN6S and a molecular weight of 549.12 g/mol. Its IUPAC name is 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline.

Molecular Properties

Compound Name5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline
PubChem CID172570381
Molecular FormulaC29H30ClFN6S
Molecular Weight549.12 g/mol
Exact Mass548.19
IUPAC Name5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline
SMILESFc1c(NSC2CCCC2)cc(Cl)cc1-c1cn(-c2ccc(N3CCNCC3)cc2)nc1-c1ccncc1
InChIInChI=1S/C29H30ClFN6S/c30-21-17-25(28(31)27(18-21)35-38-24-3-1-2-4-24)26-19-37(34-29(26)20-9-11-32-12-10-20)23-7-5-22(6-8-23)36-15-13-33-14-16-36/h5-12,17-19,24,33,35H,1-4,13-16H2
InChIKeyRFAOOKAOMKFUOP-UHFFFAOYSA-N
XLogP6.81
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 56.81
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-3-[1-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-pyrrolidin-1-ylsulfanylaniline
CID 172569885
2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]-N-propylsulfanylaniline
CID 172569693
N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide
CID 178178854
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
N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide
CID 178178735
N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide
CID 172570328
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
tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569827
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
4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine
CID 15837968

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
The IUPAC name of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline (CID 172570381) is 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline.
What is the SMILES notation for 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
The canonical SMILES for 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline is Fc1c(NSC2CCCC2)cc(Cl)cc1-c1cn(-c2ccc(N3CCNCC3)cc2)nc1-c1ccncc1.
What is the InChIKey of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
The InChIKey is RFAOOKAOMKFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6S/c30-21-17-25(28(31)27(18-21)35-38-24-3-1-2-4-24)26-19-37(34-29(26)20-9-11-32-12-10-20)23-7-5-22(6-8-23)36-15-13-33-14-16-36/h5-12,17-19,24,33,35H,1-4,13-16H2.
What are the key properties of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline has a molecular weight of 549.12 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline is sourced from PubChem (CID 172570381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).