2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid

C23H18F3N5O3 — CID 137425513

IUPAC2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC(=O)O
InChIInChI=1S/C23H18F3N5O3/c1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)30(2)22(34)19-7-8-28-31(19)12-20(32)33/h3-11H,12H2,1-2H3,(H,32,33)
InChIKeyDBYWQPKYYFUMNT-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.18
Rot. Bonds5

About 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid

2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 137425513) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID137425513
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC(=O)O
InChIInChI=1S/C23H18F3N5O3/c1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)30(2)22(34)19-7-8-28-31(19)12-20(32)33/h3-11H,12H2,1-2H3,(H,32,33)
InChIKeyDBYWQPKYYFUMNT-UHFFFAOYSA-N
XLogP4.18
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid (CID 137425513) is 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC(=O)O.
What is the InChIKey of 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is DBYWQPKYYFUMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)30(2)22(34)19-7-8-28-31(19)12-20(32)33/h3-11H,12H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 469.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 137425513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).