5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid

C22H18F3N3O4 — CID 166476182

IUPAC5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
SMILESCOc1cc2c(NCc3cccc(C(F)F)c3F)nc3cc(C(=O)O)cn3c2cc1OC
InChIInChI=1S/C22H18F3N3O4/c1-31-16-7-14-15(8-17(16)32-2)28-10-12(22(29)30)6-18(28)27-21(14)26-9-11-4-3-5-13(19(11)23)20(24)25/h3-8,10,20H,9H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyJYVQGCQGLYFYHX-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.89
Rot. Bonds7

About 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid

5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid (PubChem CID 166476182) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
PubChem CID166476182
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
SMILESCOc1cc2c(NCc3cccc(C(F)F)c3F)nc3cc(C(=O)O)cn3c2cc1OC
InChIInChI=1S/C22H18F3N3O4/c1-31-16-7-14-15(8-17(16)32-2)28-10-12(22(29)30)6-18(28)27-21(14)26-9-11-4-3-5-13(19(11)23)20(24)25/h3-8,10,20H,9H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyJYVQGCQGLYFYHX-UHFFFAOYSA-N
XLogP4.89
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid with MolForge

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Related Compounds

7-bromo-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]imidazo[1,2-a]quinazolin-5-amine
CID 166476163
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 177000532
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
CID 167435289
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
CID 167185610
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
CID 155687449
6-(2-cyclopropyl-2-methoxyethoxy)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146264
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol
CID 170146064

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid?
The IUPAC name of 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid (CID 166476182) is 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid?
The canonical SMILES for 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid is COc1cc2c(NCc3cccc(C(F)F)c3F)nc3cc(C(=O)O)cn3c2cc1OC.
What is the InChIKey of 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid?
The InChIKey is JYVQGCQGLYFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-31-16-7-14-15(8-17(16)32-2)28-10-12(22(29)30)6-18(28)27-21(14)26-9-11-4-3-5-13(19(11)23)20(24)25/h3-8,10,20H,9H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid?
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid has a molecular weight of 445.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid is sourced from PubChem (CID 166476182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).