4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine

C50H56F4N10O3 — CID 157242990

IUPAC4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccncc12.O=C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C25H27F2N5O.C18H19N5.C7H10F2O2/c1-17-16-31(24(33)19-7-10-25(26,27)11-8-19)13-14-32(17)23-21-15-28-12-9-20(21)22(29-30-23)18-5-3-2-4-6-18;1-13-11-20-9-10-23(13)18-16-12-19-8-7-15(16)17(21-22-18)14-5-3-2-4-6-14;8-7(9)3-1-5(2-4-7)6(10)11/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3;2-8,12-13,20H,9-11H2,1H3;5H,1-4H2,(H,10,11)/t17-;13-;/m11./s1
InChIKeyAVKQGZBXFIUBLF-IJRGIRCESA-N
MW921.06 g/mol
LogP8.94
Rot. Bonds6

About 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine

4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine (PubChem CID 157242990) has the molecular formula C50H56F4N10O3 and a molecular weight of 921.06 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine
PubChem CID157242990
Molecular FormulaC50H56F4N10O3
Molecular Weight921.06 g/mol
Exact Mass920.45
IUPAC Name4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccncc12.O=C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C25H27F2N5O.C18H19N5.C7H10F2O2/c1-17-16-31(24(33)19-7-10-25(26,27)11-8-19)13-14-32(17)23-21-15-28-12-9-20(21)22(29-30-23)18-5-3-2-4-6-18;1-13-11-20-9-10-23(13)18-16-12-19-8-7-15(16)17(21-22-18)14-5-3-2-4-6-14;8-7(9)3-1-5(2-4-7)6(10)11/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3;2-8,12-13,20H,9-11H2,1H3;5H,1-4H2,(H,10,11)/t17-;13-;/m11./s1
InChIKeyAVKQGZBXFIUBLF-IJRGIRCESA-N
XLogP8.94
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.06
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine 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
(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
(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
CID 25227314
(S)-(4-(1-(4-(aminomethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl)(4,4-difluorocyclohexyl)methanone
CID 57657594
(4,4-difluorocyclohexyl)-[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]methanone
CID 57657598
(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 57657599
tert-butyl N-[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate
CID 57657621
(S)-methyl (4-(4-(4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl)phenyl)methylcarbamate
CID 57657626
tert-butyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
CID 57657628

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine?
The IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine (CID 157242990) is 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine?
The canonical SMILES for 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine is C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccncc12.O=C(O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine?
The InChIKey is AVKQGZBXFIUBLF-IJRGIRCESA-N. The full InChI is InChI=1S/C25H27F2N5O.C18H19N5.C7H10F2O2/c1-17-16-31(24(33)19-7-10-25(26,27)11-8-19)13-14-32(17)23-21-15-28-12-9-20(21)22(29-30-23)18-5-3-2-4-6-18;1-13-11-20-9-10-23(13)18-16-12-19-8-7-15(16)17(21-22-18)14-5-3-2-4-6-14;8-7(9)3-1-5(2-4-7)6(10)11/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3;2-8,12-13,20H,9-11H2,1H3;5H,1-4H2,(H,10,11)/t17-;13-;/m11./s1.
What are the key properties of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine?
4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine has a molecular weight of 921.06 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine is sourced from PubChem (CID 157242990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).