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

C38H40F2N8O4 — CID 44622613

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCOc1cc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C38H40F2N8O4/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/h5-12,18-21,27H,13-17,22H2,1-4H3,(H,41,50)(H,43,49)(H,42,44,45)/b6-5+
InChIKeyODMUVAHQECBOHH-AATRIKPKSA-N
MW710.79 g/mol
LogP4.78
Rot. Bonds11

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

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622613) has the molecular formula C38H40F2N8O4 and a molecular weight of 710.79 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID44622613
Molecular FormulaC38H40F2N8O4
Molecular Weight710.79 g/mol
Exact Mass710.31
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCOc1cc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C38H40F2N8O4/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/h5-12,18-21,27H,13-17,22H2,1-4H3,(H,41,50)(H,43,49)(H,42,44,45)/b6-5+
InChIKeyODMUVAHQECBOHH-AATRIKPKSA-N
XLogP4.78
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.79
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622613) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is COc1cc(Nc2ncc3cc(/C=C/CNC(=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-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is ODMUVAHQECBOHH-AATRIKPKSA-N. The full InChI is InChI=1S/C38H40F2N8O4/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/h5-12,18-21,27H,13-17,22H2,1-4H3,(H,41,50)(H,43,49)(H,42,44,45)/b6-5+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 710.79 g/mol, XLogP of 4.78, 11 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-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).