3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C43H47ClFN11O2S — CID 172570379

IUPAC3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCC(CN4CCN(c5ccc(-n6cc(-c7cc(Cl)cc(NSN8CCCC8)c7F)c(-c7ccncc7)n6)cn5)CC4)CC3)nc2)C(=O)N1
InChIInChI=1S/C43H47ClFN11O2S/c44-32-23-35(41(45)37(24-32)51-59-55-15-1-2-16-55)36-28-56(50-42(36)30-9-13-46-14-10-30)33-4-7-39(48-26-33)54-21-19-52(20-22-54)27-29-11-17-53(18-12-29)38-6-3-31(25-47-38)34-5-8-40(57)49-43(34)58/h3-4,6-7,9-10,13-14,23-26,28-29,34,51H,1-2,5,8,11-12,15-22,27H2,(H,49,57,58)
InChIKeyYBLAJZBAUPCXLP-UHFFFAOYSA-N
MW836.44 g/mol
LogP6.81
Rot. Bonds11

About 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 172570379) has the molecular formula C43H47ClFN11O2S and a molecular weight of 836.44 g/mol. Its IUPAC name is 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID172570379
Molecular FormulaC43H47ClFN11O2S
Molecular Weight836.44 g/mol
Exact Mass835.33
IUPAC Name3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCC(CN4CCN(c5ccc(-n6cc(-c7cc(Cl)cc(NSN8CCCC8)c7F)c(-c7ccncc7)n6)cn5)CC4)CC3)nc2)C(=O)N1
InChIInChI=1S/C43H47ClFN11O2S/c44-32-23-35(41(45)37(24-32)51-59-55-15-1-2-16-55)36-28-56(50-42(36)30-9-13-46-14-10-30)33-4-7-39(48-26-33)54-21-19-52(20-22-54)27-29-11-17-53(18-12-29)38-6-3-31(25-47-38)34-5-8-40(57)49-43(34)58/h3-4,6-7,9-10,13-14,23-26,28-29,34,51H,1-2,5,8,11-12,15-22,27H2,(H,49,57,58)
InChIKeyYBLAJZBAUPCXLP-UHFFFAOYSA-N
XLogP6.81
TPSA127.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.44
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Related Compounds

1-[6-[4-[[1-[1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-1,3-diazinane-2,4-dione
CID 177746930
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168985184
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168985201
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168985204
3-[3-Chloro-4-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 171820776
3-[2-Chloro-4-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 171820973
N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-1-[[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]methyl]piperidine-4-carboxamide
CID 172319689
4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide
CID 172569664
N-[3-[1-[6-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569689
N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide
CID 172569711
3-[6-[4-[[4-[6-[4-[2,5-Difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 172569731
N-[3-[1-[6-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569746

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 172570379) is 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CCC(CN4CCN(c5ccc(-n6cc(-c7cc(Cl)cc(NSN8CCCC8)c7F)c(-c7ccncc7)n6)cn5)CC4)CC3)nc2)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is YBLAJZBAUPCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClFN11O2S/c44-32-23-35(41(45)37(24-32)51-59-55-15-1-2-16-55)36-28-56(50-42(36)30-9-13-46-14-10-30)33-4-7-39(48-26-33)54-21-19-52(20-22-54)27-29-11-17-53(18-12-29)38-6-3-31(25-47-38)34-5-8-40(57)49-43(34)58/h3-4,6-7,9-10,13-14,23-26,28-29,34,51H,1-2,5,8,11-12,15-22,27H2,(H,49,57,58).
What are the key properties of 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 836.44 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 172570379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).