5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C26H27F3N6O3 — CID 162380648

About 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380648) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162380648
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc3ncc(C(F)F)cc3cc2F)c1C(N)=O
• InChI: InChI=1S/C17H12F3N5O.C9H15NO2/c1-22-17-14(16(21)26)12(24-25-17)3-2-8-6-13-9(5-11(8)18)4-10(7-23-13)15(19)20;1-3-9(11)10-6-4-5-8(10)7-12-2/h4-7,15H,1H3,(H2,21,26)(H2,22,24,25);3,8H,1,4-7H2,2H3
• InChIKey: ONESWHBPEGUXTH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380648) is 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc3ncc(C(F)F)cc3cc2F)c1C(N)=O.

What is the InChIKey of 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ONESWHBPEGUXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O.C9H15NO2/c1-22-17-14(16(21)26)12(24-25-17)3-2-8-6-13-9(5-11(8)18)4-10(7-23-13)15(19)20;1-3-9(11)10-6-4-5-8(10)7-12-2/h4-7,15H,1H3,(H2,21,26)(H2,22,24,25);3,8H,1,4-7H2,2H3.

What are the key properties of 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 528.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).