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

C32H28ClF2N7O3 — CID 44622612

IUPACN-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCNC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C32H28ClF2N7O3/c1-18-28(31(45)42(41(18)3)17-20-6-10-25(34)26(35)14-20)30(44)37-12-4-5-19-7-11-27-21(13-19)16-38-32(40-27)39-22-8-9-23(24(33)15-22)29(43)36-2/h4-11,13-16H,12,17H2,1-3H3,(H,36,43)(H,37,44)(H,38,39,40)/b5-4+
InChIKeyWXISYZUZUZNCSO-SNAWJCMRSA-N
MW632.07 g/mol
LogP4.96
Rot. Bonds9

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

N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622612) has the molecular formula C32H28ClF2N7O3 and a molecular weight of 632.07 g/mol. Its IUPAC name is N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID44622612
Molecular FormulaC32H28ClF2N7O3
Molecular Weight632.07 g/mol
Exact Mass631.19
IUPAC NameN-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCNC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C32H28ClF2N7O3/c1-18-28(31(45)42(41(18)3)17-20-6-10-25(34)26(35)14-20)30(44)37-12-4-5-19-7-11-27-21(13-19)16-38-32(40-27)39-22-8-9-23(24(33)15-22)29(43)36-2/h4-11,13-16H,12,17H2,1-3H3,(H,36,43)(H,37,44)(H,38,39,40)/b5-4+
InChIKeyWXISYZUZUZNCSO-SNAWJCMRSA-N
XLogP4.96
TPSA122.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.07
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622612) is N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is CNC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl.
What is the InChIKey of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is WXISYZUZUZNCSO-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H28ClF2N7O3/c1-18-28(31(45)42(41(18)3)17-20-6-10-25(34)26(35)14-20)30(44)37-12-4-5-19-7-11-27-21(13-19)16-38-32(40-27)39-22-8-9-23(24(33)15-22)29(43)36-2/h4-11,13-16H,12,17H2,1-3H3,(H,36,43)(H,37,44)(H,38,39,40)/b5-4+.
What are the key properties of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 632.07 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).