5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide

C28H20F5N5O2 — CID 159351817

IUPAC5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccc(F)c(F)c3)N=C(C(F)(F)F)C2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C28H20F5N5O2/c1-14-3-5-17(11-23(14)35-16-6-8-22-18(10-16)27(40)38(2)13-34-22)36-26(39)19-12-24(28(31,32)33)37-25(19)15-4-7-20(29)21(30)9-15/h3-11,13,35H,12H2,1-2H3,(H,36,39)
InChIKeyLHKMMLHHVNEHBL-UHFFFAOYSA-N
MW553.49 g/mol
LogP6.02
Rot. Bonds5

About 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide

5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide (PubChem CID 159351817) has the molecular formula C28H20F5N5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide
PubChem CID159351817
Molecular FormulaC28H20F5N5O2
Molecular Weight553.49 g/mol
Exact Mass553.15
IUPAC Name5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccc(F)c(F)c3)N=C(C(F)(F)F)C2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C28H20F5N5O2/c1-14-3-5-17(11-23(14)35-16-6-8-22-18(10-16)27(40)38(2)13-34-22)36-26(39)19-12-24(28(31,32)33)37-25(19)15-4-7-20(29)21(30)9-15/h3-11,13,35H,12H2,1-2H3,(H,36,39)
InChIKeyLHKMMLHHVNEHBL-UHFFFAOYSA-N
XLogP6.02
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
The IUPAC name of 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide (CID 159351817) is 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide.
What is the SMILES notation for 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
The canonical SMILES for 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide is Cc1ccc(NC(=O)C2=C(c3ccc(F)c(F)c3)N=C(C(F)(F)F)C2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
The InChIKey is LHKMMLHHVNEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N5O2/c1-14-3-5-17(11-23(14)35-16-6-8-22-18(10-16)27(40)38(2)13-34-22)36-26(39)19-12-24(28(31,32)33)37-25(19)15-4-7-20(29)21(30)9-15/h3-11,13,35H,12H2,1-2H3,(H,36,39).
What are the key properties of 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 159351817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).