3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid

C19H17F3N4O4 — CID 178097847

IUPAC3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1N[C@@H](C)c1cc2c(=O)[nH]c(C)nc2nc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O4/c1-8(23-13-5-4-10(18(28)29)6-14(13)30-3)11-7-12-16(24-9(2)25-17(12)27)26-15(11)19(20,21)22/h4-8,23H,1-3H3,(H,28,29)(H,24,25,26,27)/t8-/m0/s1
InChIKeyHRMZXEUYRZGBBG-QMMMGPOBSA-N
MW422.36 g/mol
LogP3.53
Rot. Bonds5

About 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid

3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid (PubChem CID 178097847) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid
PubChem CID178097847
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1N[C@@H](C)c1cc2c(=O)[nH]c(C)nc2nc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O4/c1-8(23-13-5-4-10(18(28)29)6-14(13)30-3)11-7-12-16(24-9(2)25-17(12)27)26-15(11)19(20,21)22/h4-8,23H,1-3H3,(H,28,29)(H,24,25,26,27)/t8-/m0/s1
InChIKeyHRMZXEUYRZGBBG-QMMMGPOBSA-N
XLogP3.53
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate
CID 178097064
6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098162
5-(2,6-dimethylmorpholine-4-carbonyl)-2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyridine-3-carbonitrile
CID 178097209
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097169
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098433
6-[1-[4-(6-hydroxy-2-azaspiro[3.3]heptane-2-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098384
6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098287
6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097885
methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate
CID 178097332
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
6-chloro-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155463798

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid (CID 178097847) is 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid is COc1cc(C(=O)O)ccc1N[C@@H](C)c1cc2c(=O)[nH]c(C)nc2nc1C(F)(F)F.
What is the InChIKey of 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid?
The InChIKey is HRMZXEUYRZGBBG-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-8(23-13-5-4-10(18(28)29)6-14(13)30-3)11-7-12-16(24-9(2)25-17(12)27)26-15(11)19(20,21)22/h4-8,23H,1-3H3,(H,28,29)(H,24,25,26,27)/t8-/m0/s1.
What are the key properties of 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid?
3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid has a molecular weight of 422.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 178097847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).