[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone

C38H45Cl3F4N10O2 — CID 157308974

IUPAC[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CNCCN1C(=O)C1CCC(F)(F)CC1.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/C19H22ClF2N5O.C12H20F2N2O.C7H3Cl2N3/c1-12-11-26(17-15-10-23-7-4-14(15)16(20)24-25-17)8-9-27(12)18(28)13-2-5-19(21,22)6-3-13;1-9-8-15-6-7-16(9)11(17)10-2-4-12(13,14)5-3-10;8-6-4-1-2-10-3-5(4)7(9)12-11-6/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;9-10,15H,2-8H2,1H3;1-3H/t12-;9-;/m00./s1
InChIKeyBCUXOKTXUCKLCQ-JDMLHMMVSA-N
MW856.20 g/mol
LogP7.50
Rot. Bonds3

About [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone

[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 157308974) has the molecular formula C38H45Cl3F4N10O2 and a molecular weight of 856.20 g/mol. Its IUPAC name is [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID157308974
Molecular FormulaC38H45Cl3F4N10O2
Molecular Weight856.20 g/mol
Exact Mass854.27
IUPAC Name[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CNCCN1C(=O)C1CCC(F)(F)CC1.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/C19H22ClF2N5O.C12H20F2N2O.C7H3Cl2N3/c1-12-11-26(17-15-10-23-7-4-14(15)16(20)24-25-17)8-9-27(12)18(28)13-2-5-19(21,22)6-3-13;1-9-8-15-6-7-16(9)11(17)10-2-4-12(13,14)5-3-10;8-6-4-1-2-10-3-5(4)7(9)12-11-6/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;9-10,15H,2-8H2,1H3;1-3H/t12-;9-;/m00./s1
InChIKeyBCUXOKTXUCKLCQ-JDMLHMMVSA-N
XLogP7.50
TPSA133.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.20
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone with MolForge

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Related Compounds

(R)-(4,4-difluorocyclohexyl)(3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)methanone
CID 25226575
[(3R)-4-[1-(4-chloro-2-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-cyclohexylmethanone
CID 25226760
(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
CID 25226948
Racemic (4,4-difluorocyclohexyl)(trans-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)methanone
CID 25227134
(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
CID 25227135
N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
CID 25227312
(S)-(4-(1-(4-(aminomethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl)(4,4-difluorocyclohexyl)methanone
CID 57657594
(R)-(4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl)(4,4-difluorocyclohexyl)methanone
CID 57657597
[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 57657617
(S)-methyl (4-(4-(4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl)phenyl)methylcarbamate
CID 57657626
1-[4-[4-[4-(4,4-Difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]ethylcarbamic acid
CID 68105877
N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
CID 68725911

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 157308974) is [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CNCCN1C(=O)C1CCC(F)(F)CC1.Clc1nnc(Cl)c2cnccc12.
What is the InChIKey of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is BCUXOKTXUCKLCQ-JDMLHMMVSA-N. The full InChI is InChI=1S/C19H22ClF2N5O.C12H20F2N2O.C7H3Cl2N3/c1-12-11-26(17-15-10-23-7-4-14(15)16(20)24-25-17)8-9-27(12)18(28)13-2-5-19(21,22)6-3-13;1-9-8-15-6-7-16(9)11(17)10-2-4-12(13,14)5-3-10;8-6-4-1-2-10-3-5(4)7(9)12-11-6/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;9-10,15H,2-8H2,1H3;1-3H/t12-;9-;/m00./s1.
What are the key properties of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 856.20 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;1,4-dichloropyrido[3,4-d]pyridazine;(4,4-difluorocyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 157308974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).