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

C57H68F4N12O4 — CID 159678391

About [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;tert-butyl 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;tert-butyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (PubChem CID 159678391) has the molecular formula C57H68F4N12O4 and a molecular weight of 1061.24 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;tert-butyl 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;tert-butyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
• PubChem CID: 159678391
• Molecular Formula: C57H68F4N12O4
• Molecular Weight: 1061.24 g/mol
• Exact Mass: 1060.54
• IUPAC Name: [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;tert-butyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
• SMILES: C[C@H]1CN(c2nnc(-c3ccc(CN)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CN(c2nnc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C31H38F2N6O3.C26H30F2N6O/c1-20-19-38(15-16-39(20)28(40)23-9-12-31(32,33)13-10-23)27-25-18-34-14-11-24(25)26(36-37-27)22-7-5-21(6-8-22)17-35-29(41)42-30(2,3)4;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/h5-8,11,14,18,20,23H,9-10,12-13,15-17,19H2,1-4H3,(H,35,41);2-5,8,11,15,17,20H,6-7,9-10,12-14,16,29H2,1H3/t20-;17-/m00/s1
• InChIKey: MUXBUIJGHUMDHO-IGEPXSOLSA-N
• XLogP: 9.59
• TPSA: 188.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.24
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;tert-butyl 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;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 159678391) is [(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;tert-butyl 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;tert-butyl 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;tert-butyl N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is C[C@H]1CN(c2nnc(-c3ccc(CN)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CN(c2nnc(-c3ccc(CNC(=O)OC(C)(C)C)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;tert-butyl 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 MUXBUIJGHUMDHO-IGEPXSOLSA-N. The full InChI is InChI=1S/C31H38F2N6O3.C26H30F2N6O/c1-20-19-38(15-16-39(20)28(40)23-9-12-31(32,33)13-10-23)27-25-18-34-14-11-24(25)26(36-37-27)22-7-5-21(6-8-22)17-35-29(41)42-30(2,3)4;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/h5-8,11,14,18,20,23H,9-10,12-13,15-17,19H2,1-4H3,(H,35,41);2-5,8,11,15,17,20H,6-7,9-10,12-14,16,29H2,1H3/t20-;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;tert-butyl 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;tert-butyl 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 1061.24 g/mol, XLogP of 9.59, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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;tert-butyl 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 159678391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).