1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine

C36H52Cl2F2N8 — CID 157326470

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine
SMILESCC1CNCCC1N1CCC(F)CC1.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12
InChIInChI=1S/C25H31Cl2FN6.C11H21FN2/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-9-8-13-5-2-11(9)14-6-3-10(12)4-7-14/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;9-11,13H,2-8H2,1H3/t15?,17-,22?;/m1./s1
InChIKeyBETZEXOLBPSUFX-WPISSQHZSA-N
MW705.77 g/mol
LogP7.12
Rot. Bonds5

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine (PubChem CID 157326470) has the molecular formula C36H52Cl2F2N8 and a molecular weight of 705.77 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine
PubChem CID157326470
Molecular FormulaC36H52Cl2F2N8
Molecular Weight705.77 g/mol
Exact Mass704.37
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine
SMILESCC1CNCCC1N1CCC(F)CC1.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12
InChIInChI=1S/C25H31Cl2FN6.C11H21FN2/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-9-8-13-5-2-11(9)14-6-3-10(12)4-7-14/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;9-11,13H,2-8H2,1H3/t15?,17-,22?;/m1./s1
InChIKeyBETZEXOLBPSUFX-WPISSQHZSA-N
XLogP7.12
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine with MolForge

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Related Compounds

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981589
Flx475
CID 134210715
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
4-[5-chloro-2-(4-fluorophenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 9935331
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
3-(4-chlorophenyl)-N-(2-pyridin-3-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530405
3-[4-[(5-chloro-3-fluoro-2-pyridyl)amino]phenyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 66549300
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007335
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
CID 134210626
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
CID 134210845
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210933
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
CID 134211057

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine (CID 157326470) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine is CC1CNCCC1N1CCC(F)CC1.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine?
The InChIKey is BETZEXOLBPSUFX-WPISSQHZSA-N. The full InChI is InChI=1S/C25H31Cl2FN6.C11H21FN2/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-9-8-13-5-2-11(9)14-6-3-10(12)4-7-14/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;9-11,13H,2-8H2,1H3/t15?,17-,22?;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine has a molecular weight of 705.77 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;4-fluoro-1-(3-methylpiperidin-4-yl)piperidine is sourced from PubChem (CID 157326470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).