4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate

C34H38FN7O5-2 — CID 162340708

About 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate

4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 162340708) has the molecular formula C34H38FN7O5-2 and a molecular weight of 643.72 g/mol. Its IUPAC name is 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate
• PubChem CID: 162340708
• Molecular Formula: C34H38FN7O5-2
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.29
• IUPAC Name: 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccc([O-])cc5)c(F)c4)c4c(N)nccc43)CC2)CC1.O=C([O-])/C=C\C(=O)O
• InChI: InChI=1S/C30H36FN7O.C4H4O4/c1-36-14-16-37(17-15-36)22-5-7-23(8-6-22)38-27-12-13-33-30(32)28(27)29(35-38)21-4-11-26(25(31)18-21)34-19-20-2-9-24(39)10-3-20;5-3(6)1-2-4(7)8/h2-4,9-13,18,22-23,34,39H,5-8,14-17,19H2,1H3,(H2,32,33);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
• InChIKey: ITTJJKWJBHAWSA-BTJKTKAUSA-L
• XLogP: 2.61
• TPSA: 175.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate?

The IUPAC name of 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 162340708) is 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate.

What is the SMILES notation for 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate?

The canonical SMILES for 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate is CN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccc([O-])cc5)c(F)c4)c4c(N)nccc43)CC2)CC1.O=C([O-])/C=C\C(=O)O.

What is the InChIKey of 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate?

The InChIKey is ITTJJKWJBHAWSA-BTJKTKAUSA-L. The full InChI is InChI=1S/C30H36FN7O.C4H4O4/c1-36-14-16-37(17-15-36)22-5-7-23(8-6-22)38-27-12-13-33-30(32)28(27)29(35-38)21-4-11-26(25(31)18-21)34-19-20-2-9-24(39)10-3-20;5-3(6)1-2-4(7)8/h2-4,9-13,18,22-23,34,39H,5-8,14-17,19H2,1H3,(H2,32,33);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-.

What are the key properties of 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate?

4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 643.72 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162340708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).