3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

C31H26FN7O3 — CID 145057626

About 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 145057626) has the molecular formula C31H26FN7O3 and a molecular weight of 563.59 g/mol. Its IUPAC name is 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• PubChem CID: 145057626
• Molecular Formula: C31H26FN7O3
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.21
• IUPAC Name: 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• SMILES: C=C/C=N\c1c(C(=O)NC(C)c2oc3cccc(C#Cc4cnn(C)c4)c3c(=O)c2-c2cccc(F)c2)c(N)nn1C
• InChI: InChI=1S/C31H26FN7O3/c1-5-14-34-30-26(29(33)37-39(30)4)31(41)36-18(2)28-25(21-9-6-10-22(32)15-21)27(40)24-20(8-7-11-23(24)42-28)13-12-19-16-35-38(3)17-19/h5-11,14-18H,1H2,2-4H3,(H2,33,37)(H,36,41)/b34-14-
• InChIKey: QJUNOXUEJMDAJB-PBEOLHQGSA-N
• XLogP: 4.43
• TPSA: 133.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The IUPAC name of 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 145057626) is 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is C=C/C=N\c1c(C(=O)NC(C)c2oc3cccc(C#Cc4cnn(C)c4)c3c(=O)c2-c2cccc(F)c2)c(N)nn1C.

What is the InChIKey of 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The InChIKey is QJUNOXUEJMDAJB-PBEOLHQGSA-N. The full InChI is InChI=1S/C31H26FN7O3/c1-5-14-34-30-26(29(33)37-39(30)4)31(41)36-18(2)28-25(21-9-6-10-22(32)15-21)27(40)24-20(8-7-11-23(24)42-28)13-12-19-16-35-38(3)17-19/h5-11,14-18H,1H2,2-4H3,(H2,33,37)(H,36,41)/b34-14-.

What are the key properties of 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 563.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 145057626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).