5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid

C19H17F3N4O3 — CID 178097363

IUPAC5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)O)nc3)cc2c(=O)n1C
InChIInChI=1S/C19H17F3N4O3/c1-9(24-11-4-5-15(18(28)29)23-8-11)12-6-13-16(7-14(12)19(20,21)22)25-10(2)26(3)17(13)27/h4-9,24H,1-3H3,(H,28,29)/t9-/m0/s1
InChIKeyFJQPPERSSSKQTH-VIFPVBQESA-N
MW406.36 g/mol
LogP3.53
Rot. Bonds4

About 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid

5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 178097363) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID178097363
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)O)nc3)cc2c(=O)n1C
InChIInChI=1S/C19H17F3N4O3/c1-9(24-11-4-5-15(18(28)29)23-8-11)12-6-13-16(7-14(12)19(20,21)22)25-10(2)26(3)17(13)27/h4-9,24H,1-3H3,(H,28,29)/t9-/m0/s1
InChIKeyFJQPPERSSSKQTH-VIFPVBQESA-N
XLogP3.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
CID 178097328
methyl 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097351
5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid
CID 178097612
methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate
CID 178097317
6-[1-[[6-(2,6-dimethylmorpholine-4-carbonyl)-4-fluoro-3-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098001
6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098117
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one
CID 178097057
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 178097101
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]piperidine-3-carboxylic acid
CID 178098284
(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 178098403
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 178097363) is 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)O)nc3)cc2c(=O)n1C.
What is the InChIKey of 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is FJQPPERSSSKQTH-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-9(24-11-4-5-15(18(28)29)23-8-11)12-6-13-16(7-14(12)19(20,21)22)25-10(2)26(3)17(13)27/h4-9,24H,1-3H3,(H,28,29)/t9-/m0/s1.
What are the key properties of 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid?
5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 406.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 178097363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).