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

C37H37F3N8O3 — CID 44622615

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NC/C=C/c2ccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C37H37F3N8O3/c1-22-33(36(51)48(47(22)3)21-24-6-10-29(38)31(40)18-24)35(50)41-14-4-5-23-7-11-32-25(17-23)20-42-37(45-32)44-27-8-9-28(30(39)19-27)34(49)43-26-12-15-46(2)16-13-26/h4-11,17-20,26H,12-16,21H2,1-3H3,(H,41,50)(H,43,49)(H,42,44,45)/b5-4+
InChIKeyFDNJTWBGJSBYIA-SNAWJCMRSA-N
MW698.75 g/mol
LogP4.91
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622615) has the molecular formula C37H37F3N8O3 and a molecular weight of 698.75 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID44622615
Molecular FormulaC37H37F3N8O3
Molecular Weight698.75 g/mol
Exact Mass698.29
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NC/C=C/c2ccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C37H37F3N8O3/c1-22-33(36(51)48(47(22)3)21-24-6-10-29(38)31(40)18-24)35(50)41-14-4-5-23-7-11-32-25(17-23)20-42-37(45-32)44-27-8-9-28(30(39)19-27)34(49)43-26-12-15-46(2)16-13-26/h4-11,17-20,26H,12-16,21H2,1-3H3,(H,41,50)(H,43,49)(H,42,44,45)/b5-4+
InChIKeyFDNJTWBGJSBYIA-SNAWJCMRSA-N
XLogP4.91
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.75
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622615) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-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-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NC/C=C/c2ccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is FDNJTWBGJSBYIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C37H37F3N8O3/c1-22-33(36(51)48(47(22)3)21-24-6-10-29(38)31(40)18-24)35(50)41-14-4-5-23-7-11-32-25(17-23)20-42-37(45-32)44-27-8-9-28(30(39)19-27)34(49)43-26-12-15-46(2)16-13-26/h4-11,17-20,26H,12-16,21H2,1-3H3,(H,41,50)(H,43,49)(H,42,44,45)/b5-4+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-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-fluoro-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 698.75 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-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 44622615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).