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

C28H21F4N5O2 — CID 161441230

IUPAC5-(4-fluorophenyl)-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)cc3)N=C(C(F)(F)F)C2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C28H21F4N5O2/c1-15-3-8-19(12-23(15)34-18-9-10-22-20(11-18)27(39)37(2)14-33-22)35-26(38)21-13-24(28(30,31)32)36-25(21)16-4-6-17(29)7-5-16/h3-12,14,34H,13H2,1-2H3,(H,35,38)
InChIKeyVZHLGXHVDCSETK-UHFFFAOYSA-N
MW535.50 g/mol
LogP5.88
Rot. Bonds5

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

5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide (PubChem CID 161441230) has the molecular formula C28H21F4N5O2 and a molecular weight of 535.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide
PubChem CID161441230
Molecular FormulaC28H21F4N5O2
Molecular Weight535.50 g/mol
Exact Mass535.16
IUPAC Name5-(4-fluorophenyl)-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)cc3)N=C(C(F)(F)F)C2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C28H21F4N5O2/c1-15-3-8-19(12-23(15)34-18-9-10-22-20(11-18)27(39)37(2)14-33-22)35-26(38)21-13-24(28(30,31)32)36-25(21)16-4-6-17(29)7-5-16/h3-12,14,34H,13H2,1-2H3,(H,35,38)
InChIKeyVZHLGXHVDCSETK-UHFFFAOYSA-N
XLogP5.88
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide (CID 161441230) is 5-(4-fluorophenyl)-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-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-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)cc3)N=C(C(F)(F)F)C2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
The InChIKey is VZHLGXHVDCSETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O2/c1-15-3-8-19(12-23(15)34-18-9-10-22-20(11-18)27(39)37(2)14-33-22)35-26(38)21-13-24(28(30,31)32)36-25(21)16-4-6-17(29)7-5-16/h3-12,14,34H,13H2,1-2H3,(H,35,38).
What are the key properties of 5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide?
5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide has a molecular weight of 535.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 161441230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).