(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione

C19H17F3N2O3 — CID 177491351

IUPAC(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione
SMILESCc1ccccc1C(=O)[C@H](O)[C@@H](C(=O)N1CCc2cccnc21)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c1-11-5-2-3-7-13(11)15(25)16(26)14(19(20,21)22)18(27)24-10-8-12-6-4-9-23-17(12)24/h2-7,9,14,16,26H,8,10H2,1H3/t14-,16+/m0/s1
InChIKeyCWLBZKRXAMPRLK-GOEBONIOSA-N
MW378.35 g/mol
LogP2.70
Rot. Bonds4

About (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione

(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione (PubChem CID 177491351) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione.

Molecular Properties

Compound Name(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione
PubChem CID177491351
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione
SMILESCc1ccccc1C(=O)[C@H](O)[C@@H](C(=O)N1CCc2cccnc21)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c1-11-5-2-3-7-13(11)15(25)16(26)14(19(20,21)22)18(27)24-10-8-12-6-4-9-23-17(12)24/h2-7,9,14,16,26H,8,10H2,1H3/t14-,16+/m0/s1
InChIKeyCWLBZKRXAMPRLK-GOEBONIOSA-N
XLogP2.70
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
CID 177465399
tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
CID 139048627
(2-bromophenyl) 2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 59825533
2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)imidazo[1,5-a]pyridin-1-yl]methanone
CID 70943840
2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone
CID 58024062
2,3-dihydroindol-1-yl-[2-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]-3-pyridinyl]methanone
CID 133342903
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
3,4-dihydro-2H-quinolin-1-yl-[2-(2-methylphenoxy)-3-pyridinyl]methanone
CID 67379820
3,4-dihydro-2H-1,8-naphthyridin-1-yl-(4-iodo-3-methylphenyl)methanone
CID 166241202
1-(3-methyl-2-pyridinyl)-2,3-dihydroindole
CID 143449251
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
2,3-dihydroindol-1-yl-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methanone
CID 133397709

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione?
The IUPAC name of (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione (CID 177491351) is (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione.
What is the SMILES notation for (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione?
The canonical SMILES for (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione is Cc1ccccc1C(=O)[C@H](O)[C@@H](C(=O)N1CCc2cccnc21)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione?
The InChIKey is CWLBZKRXAMPRLK-GOEBONIOSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-11-5-2-3-7-13(11)15(25)16(26)14(19(20,21)22)18(27)24-10-8-12-6-4-9-23-17(12)24/h2-7,9,14,16,26H,8,10H2,1H3/t14-,16+/m0/s1.
What are the key properties of (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione?
(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione has a molecular weight of 378.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione is sourced from PubChem (CID 177491351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).