1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C33H33F2N5O3 — CID 53495241

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 53495241) has the molecular formula C33H33F2N5O3 and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 53495241
• Molecular Formula: C33H33F2N5O3
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.26
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
• InChI: InChI=1S/C33H33F2N5O3/c1-43-17-16-39-14-10-26(11-15-39)38-27-20-25-18-23(7-9-31(25)37-21-27)4-2-12-36-32(41)28-5-3-13-40(33(28)42)22-24-6-8-29(34)30(35)19-24/h3,5-9,13,18-21,26,38H,10-12,14-17,22H2,1H3,(H,36,41)
• InChIKey: OVUJPMTWGVMDAC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 53495241) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is OVUJPMTWGVMDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O3/c1-43-17-16-39-14-10-26(11-15-39)38-27-20-25-18-23(7-9-31(25)37-21-27)4-2-12-36-32(41)28-5-3-13-40(33(28)42)22-24-6-8-29(34)30(35)19-24/h3,5-9,13,18-21,26,38H,10-12,14-17,22H2,1H3,(H,36,41).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 53495241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).