1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C38H38F2N8O4 — CID 70928921

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 70928921) has the molecular formula C38H38F2N8O4 and a molecular weight of 708.77 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 70928921
• Molecular Formula: C38H38F2N8O4
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.30
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: COc1cc(Nc2ncc3cc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
• InChI: InChI=1S/C38H38F2N8O4/c1-23-34(37(51)48(47(23)3)22-25-7-11-30(39)31(40)19-25)36(50)41-15-5-6-24-8-12-32-26(18-24)21-42-38(45-32)44-28-9-10-29(33(20-28)52-4)35(49)43-27-13-16-46(2)17-14-27/h7-12,18-21,27H,13-17,22H2,1-4H3,(H,41,50)(H,43,49)(H,42,44,45)
• InChIKey: PQVUGMINKSPXQW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 70928921) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is COc1cc(Nc2ncc3cc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The InChIKey is PQVUGMINKSPXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N8O4/c1-23-34(37(51)48(47(23)3)22-25-7-11-30(39)31(40)19-25)36(50)41-15-5-6-24-8-12-32-26(18-24)21-42-38(45-32)44-28-9-10-29(33(20-28)52-4)35(49)43-27-13-16-46(2)17-14-27/h7-12,18-21,27H,13-17,22H2,1-4H3,(H,41,50)(H,43,49)(H,42,44,45).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 708.77 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 70928921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).