[(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate

C56H65ClF4N12O6 — CID 162212334

About [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate

[(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (PubChem CID 162212334) has the molecular formula C56H65ClF4N12O6 and a molecular weight of 1113.66 g/mol. Its IUPAC name is [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
• PubChem CID: 162212334
• Molecular Formula: C56H65ClF4N12O6
• Molecular Weight: 1113.66 g/mol
• Exact Mass: 1112.48
• IUPAC Name: [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
• SMILES: COC(=O)Cl.COC(=O)NCc1ccc(-c2nnc(N3CCN(C(=O)C4CCC(F)(F)CC4)[C@@H](C)C3)c3cnccc23)cc1.C[C@H]1CN(c2nnc(-c3ccc(CN)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H32F2N6O3.C26H30F2N6O.C2H3ClO2/c1-18-17-35(13-14-36(18)26(37)21-7-10-28(29,30)11-8-21)25-23-16-31-12-9-22(23)24(33-34-25)20-5-3-19(4-6-20)15-32-27(38)39-2;1-17-16-33(12-13-34(17)25(35)20-6-9-26(27,28)10-7-20)24-22-15-30-11-8-21(22)23(31-32-24)19-4-2-18(14-29)3-5-19;1-5-2(3)4/h3-6,9,12,16,18,21H,7-8,10-11,13-15,17H2,1-2H3,(H,32,38);2-5,8,11,15,17,20H,6-7,9-10,12-14,16,29H2,1H3;1H3/t18-;17-;/m00./s1
• InChIKey: ZTAATGFPSWEMRX-URTBVJOTSA-N
• XLogP: 9.42
• TPSA: 215.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.66
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

The IUPAC name of [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (CID 162212334) is [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is COC(=O)Cl.COC(=O)NCc1ccc(-c2nnc(N3CCN(C(=O)C4CCC(F)(F)CC4)[C@@H](C)C3)c3cnccc23)cc1.C[C@H]1CN(c2nnc(-c3ccc(CN)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.

What is the InChIKey of [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

The InChIKey is ZTAATGFPSWEMRX-URTBVJOTSA-N. The full InChI is InChI=1S/C28H32F2N6O3.C26H30F2N6O.C2H3ClO2/c1-18-17-35(13-14-36(18)26(37)21-7-10-28(29,30)11-8-21)25-23-16-31-12-9-22(23)24(33-34-25)20-5-3-19(4-6-20)15-32-27(38)39-2;1-17-16-33(12-13-34(17)25(35)20-6-9-26(27,28)10-7-20)24-22-15-30-11-8-21(22)23(31-32-24)19-4-2-18(14-29)3-5-19;1-5-2(3)4/h3-6,9,12,16,18,21H,7-8,10-11,13-15,17H2,1-2H3,(H,32,38);2-5,8,11,15,17,20H,6-7,9-10,12-14,16,29H2,1H3;1H3/t18-;17-;/m00./s1.

What are the key properties of [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

[(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate has a molecular weight of 1113.66 g/mol, XLogP of 9.42, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;methyl carbonochloridate;methyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 162212334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).