2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C35H46F2N12O3 — CID 176983084

About 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983084) has the molecular formula C35H46F2N12O3 and a molecular weight of 720.83 g/mol. Its IUPAC name is 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983084
• Molecular Formula: C35H46F2N12O3
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.38
• IUPAC Name: 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(N(N)/C=N\N)c(C(F)F)cc43)nn2C2CCN(CC3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1
• InChI: InChI=1S/C35H46F2N12O3/c1-22(50)46-14-8-29-28(20-46)33(47-9-2-3-24-15-31(48(39)21-42-38)27(32(36)37)16-30(24)47)43-49(29)26-6-10-44(11-7-26)19-23-4-12-45(13-5-23)35-40-17-25(18-41-35)34(51)52/h15-18,21,23,26,32H,2-14,19-20,38-39H2,1H3,(H,51,52)/b42-21-
• InChIKey: LONWOOYYVJVOIU-WJUIDDSLSA-N
• XLogP: 3.43
• TPSA: 178.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 176983084) is 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(N(N)/C=N\N)c(C(F)F)cc43)nn2C2CCN(CC3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1.

What is the InChIKey of 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is LONWOOYYVJVOIU-WJUIDDSLSA-N. The full InChI is InChI=1S/C35H46F2N12O3/c1-22(50)46-14-8-29-28(20-46)33(47-9-2-3-24-15-31(48(39)21-42-38)27(32(36)37)16-30(24)47)43-49(29)26-6-10-44(11-7-26)19-23-4-12-45(13-5-23)35-40-17-25(18-41-35)34(51)52/h15-18,21,23,26,32H,2-14,19-20,38-39H2,1H3,(H,51,52)/b42-21-.

What are the key properties of 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 720.83 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-acetyl-3-[6-[amino-[(Z)-hydrazinylidenemethyl]amino]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).