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

C38H39F3N8O3 — CID 44622752

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[methyl-(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)N(C)C5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C38H39F3N8O3/c1-23-34(37(52)49(48(23)4)22-25-7-11-30(39)32(41)19-25)35(50)42-15-5-6-24-8-12-33-26(18-24)21-43-38(45-33)44-27-9-10-29(31(40)20-27)36(51)47(3)28-13-16-46(2)17-14-28/h5-12,18-21,28H,13-17,22H2,1-4H3,(H,42,50)(H,43,44,45)/b6-5+
InChIKeyMMSHQJGNFKLCDO-AATRIKPKSA-N
MW712.78 g/mol
LogP5.26
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622752) has the molecular formula C38H39F3N8O3 and a molecular weight of 712.78 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID44622752
Molecular FormulaC38H39F3N8O3
Molecular Weight712.78 g/mol
Exact Mass712.31
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[methyl-(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)N(C)C5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C38H39F3N8O3/c1-23-34(37(52)49(48(23)4)22-25-7-11-30(39)32(41)19-25)35(50)42-15-5-6-24-8-12-33-26(18-24)21-43-38(45-33)44-27-9-10-29(31(40)20-27)36(51)47(3)28-13-16-46(2)17-14-28/h5-12,18-21,28H,13-17,22H2,1-4H3,(H,42,50)(H,43,44,45)/b6-5+
InChIKeyMMSHQJGNFKLCDO-AATRIKPKSA-N
XLogP5.26
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 55.26
H-Bond Donors ≤ 52
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-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622752) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[methyl-(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-[methyl-(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-[methyl-(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)N(C)C5CCN(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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is MMSHQJGNFKLCDO-AATRIKPKSA-N. The full InChI is InChI=1S/C38H39F3N8O3/c1-23-34(37(52)49(48(23)4)22-25-7-11-30(39)32(41)19-25)35(50)42-15-5-6-24-8-12-33-26(18-24)21-43-38(45-33)44-27-9-10-29(31(40)20-27)36(51)47(3)28-13-16-46(2)17-14-28/h5-12,18-21,28H,13-17,22H2,1-4H3,(H,42,50)(H,43,44,45)/b6-5+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 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-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).