4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine

C52H60F4N10O3 — CID 159391899

About 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine

4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine (PubChem CID 159391899) has the molecular formula C52H60F4N10O3 and a molecular weight of 949.11 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine.

Molecular Properties

• Compound Name: 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine
• PubChem CID: 159391899
• Molecular Formula: C52H60F4N10O3
• Molecular Weight: 949.11 g/mol
• Exact Mass: 948.48
• IUPAC Name: 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine
• SMILES: CC1CN(c2nnc(-c3ccccc3)c3ccncc23)C(C)CN1.C[C@@H]1CN(c2nnc(-c3ccccc3)c3ccncc23)[C@@H](C)CN1C(=O)C1CCC(F)(F)CC1.O=C(O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H29F2N5O.C19H21N5.C7H10F2O2/c1-17-16-33(25(34)20-8-11-26(27,28)12-9-20)18(2)15-32(17)24-22-14-29-13-10-21(22)23(30-31-24)19-6-4-3-5-7-19;1-13-12-24(14(2)10-21-13)19-17-11-20-9-8-16(17)18(22-23-19)15-6-4-3-5-7-15;8-7(9)3-1-5(2-4-7)6(10)11/h3-7,10,13-14,17-18,20H,8-9,11-12,15-16H2,1-2H3;3-9,11,13-14,21H,10,12H2,1-2H3;5H,1-4H2,(H,10,11)/t17-,18+;;/m0../s1
• InChIKey: LMFKJCFTSWMDCX-OAMYOWMRSA-N
• XLogP: 9.72
• TPSA: 153.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.11
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine?

The IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine (CID 159391899) is 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine.

What is the SMILES notation for 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine?

The canonical SMILES for 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine is CC1CN(c2nnc(-c3ccccc3)c3ccncc23)C(C)CN1.C[C@@H]1CN(c2nnc(-c3ccccc3)c3ccncc23)[C@@H](C)CN1C(=O)C1CCC(F)(F)CC1.O=C(O)C1CCC(F)(F)CC1.

What is the InChIKey of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine?

The InChIKey is LMFKJCFTSWMDCX-OAMYOWMRSA-N. The full InChI is InChI=1S/C26H29F2N5O.C19H21N5.C7H10F2O2/c1-17-16-33(25(34)20-8-11-26(27,28)12-9-20)18(2)15-32(17)24-22-14-29-13-10-21(22)23(30-31-24)19-6-4-3-5-7-19;1-13-12-24(14(2)10-21-13)19-17-11-20-9-8-16(17)18(22-23-19)15-6-4-3-5-7-15;8-7(9)3-1-5(2-4-7)6(10)11/h3-7,10,13-14,17-18,20H,8-9,11-12,15-16H2,1-2H3;3-9,11,13-14,21H,10,12H2,1-2H3;5H,1-4H2,(H,10,11)/t17-,18+;;/m0../s1.

What are the key properties of 4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine?

4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine has a molecular weight of 949.11 g/mol, XLogP of 9.72, 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)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine is sourced from PubChem (CID 159391899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).