7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C27H17ClF3N5O4 — CID 164515557

IUPAC7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)c[nH]c12
InChIInChI=1S/C27H17ClF3N5O4/c1-13-35-20-9-15(27(29,30)31)8-14(11-32)22(20)25(37)36(13)6-7-40-21-3-2-16(28)10-18(21)17-4-5-33-24-19(26(38)39)12-34-23(17)24/h2-5,8-10,12,34H,6-7H2,1H3,(H,38,39)
InChIKeyJAKPIJWBGNHTBZ-UHFFFAOYSA-N
MW567.91 g/mol
LogP5.57
Rot. Bonds6

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515557) has the molecular formula C27H17ClF3N5O4 and a molecular weight of 567.91 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID164515557
Molecular FormulaC27H17ClF3N5O4
Molecular Weight567.91 g/mol
Exact Mass567.09
IUPAC Name7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)c[nH]c12
InChIInChI=1S/C27H17ClF3N5O4/c1-13-35-20-9-15(27(29,30)31)8-14(11-32)22(20)25(37)36(13)6-7-40-21-3-2-16(28)10-18(21)17-4-5-33-24-19(26(38)39)12-34-23(17)24/h2-5,8-10,12,34H,6-7H2,1H3,(H,38,39)
InChIKeyJAKPIJWBGNHTBZ-UHFFFAOYSA-N
XLogP5.57
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.91
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 164515557) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)c[nH]c12.
What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is JAKPIJWBGNHTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N5O4/c1-13-35-20-9-15(27(29,30)31)8-14(11-32)22(20)25(37)36(13)6-7-40-21-3-2-16(28)10-18(21)17-4-5-33-24-19(26(38)39)12-34-23(17)24/h2-5,8-10,12,34H,6-7H2,1H3,(H,38,39).
What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 567.91 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).