4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid

C24H22ClFN6O4 — CID 144729445

About 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid

4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid (PubChem CID 144729445) has the molecular formula C24H22ClFN6O4 and a molecular weight of 512.93 g/mol. Its IUPAC name is 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
• PubChem CID: 144729445
• Molecular Formula: C24H22ClFN6O4
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
• SMILES: Cn1cc2c(n1)CCN(C(=O)/C(N)=C/Nc1cccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H22ClFN6O4/c1-31-12-15-18(30-31)9-10-32(21(15)22(33)29-14-7-5-13(6-8-14)24(35)36)23(34)17(27)11-28-19-4-2-3-16(25)20(19)26/h2-8,11-12,21,28H,9-10,27H2,1H3,(H,29,33)(H,35,36)/b17-11-
• InChIKey: MZXXGRLGHGUDDO-BOPFTXTBSA-N
• XLogP: 2.89
• TPSA: 142.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid (CID 144729445) is 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid is Cn1cc2c(n1)CCN(C(=O)/C(N)=C/Nc1cccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

The InChIKey is MZXXGRLGHGUDDO-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H22ClFN6O4/c1-31-12-15-18(30-31)9-10-32(21(15)22(33)29-14-7-5-13(6-8-14)24(35)36)23(34)17(27)11-28-19-4-2-3-16(25)20(19)26/h2-8,11-12,21,28H,9-10,27H2,1H3,(H,29,33)(H,35,36)/b17-11-.

What are the key properties of 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid has a molecular weight of 512.93 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(Z)-2-amino-3-(3-chloro-2-fluoroanilino)prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 144729445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).