(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol

C36H28F4N6O4 — CID 159233420

IUPAC(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol
SMILESCN(C)/C=C(/C(=O)c1c[nH]c2ncc(CO)cc12)c1cccc(F)c1F.OCc1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1
InChIInChI=1S/C19H17F2N3O2.C17H11F2N3O2/c1-24(2)9-15(12-4-3-5-16(20)17(12)21)18(26)14-8-23-19-13(14)6-11(10-25)7-22-19;18-14-3-1-2-10(15(14)19)13-7-22-24-16(13)12-6-21-17-11(12)4-9(8-23)5-20-17/h3-9,25H,10H2,1-2H3,(H,22,23);1-7,23H,8H2,(H,20,21)/b15-9+;
InChIKeyKTEIMAZZZBYGIP-NSPIFIKESA-N
MW684.65 g/mol
LogP6.77
Rot. Bonds8

About (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol

(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol (PubChem CID 159233420) has the molecular formula C36H28F4N6O4 and a molecular weight of 684.65 g/mol. Its IUPAC name is (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol
PubChem CID159233420
Molecular FormulaC36H28F4N6O4
Molecular Weight684.65 g/mol
Exact Mass684.21
IUPAC Name(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol
SMILESCN(C)/C=C(/C(=O)c1c[nH]c2ncc(CO)cc12)c1cccc(F)c1F.OCc1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1
InChIInChI=1S/C19H17F2N3O2.C17H11F2N3O2/c1-24(2)9-15(12-4-3-5-16(20)17(12)21)18(26)14-8-23-19-13(14)6-11(10-25)7-22-19;18-14-3-1-2-10(15(14)19)13-7-22-24-16(13)12-6-21-17-11(12)4-9(8-23)5-20-17/h3-9,25H,10H2,1-2H3,(H,22,23);1-7,23H,8H2,(H,20,21)/b15-9+;
InChIKeyKTEIMAZZZBYGIP-NSPIFIKESA-N
XLogP6.77
TPSA144.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol with MolForge

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[(5-fluoro-2-methoxy-3-pyridyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267506
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508
(2-chloro-6-fluoro-phenyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 86267714
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(5-fluoro-2-methoxy-3-pyridyl)methanol
CID 86267715
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(5-fluoro-6-methoxy-3-pyridyl)methanol
CID 86267918
4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426265
4-[3-[cyclopropyl-(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90449059
4-[3-[(5-fluoro-2-methoxy-3-pyridyl) methyl)-1H-pyrrolo [2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628261
4-[3-(4,4-difluorocyclo-hexen-1-yl)-1H-pyrrolo [2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628273
(4,4-difluorocyclohexyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b] pyridin-3-yl]methanone
CID 117628310

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol?
The IUPAC name of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol (CID 159233420) is (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol.
What is the SMILES notation for (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol?
The canonical SMILES for (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol is CN(C)/C=C(/C(=O)c1c[nH]c2ncc(CO)cc12)c1cccc(F)c1F.OCc1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1.
What is the InChIKey of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol?
The InChIKey is KTEIMAZZZBYGIP-NSPIFIKESA-N. The full InChI is InChI=1S/C19H17F2N3O2.C17H11F2N3O2/c1-24(2)9-15(12-4-3-5-16(20)17(12)21)18(26)14-8-23-19-13(14)6-11(10-25)7-22-19;18-14-3-1-2-10(15(14)19)13-7-22-24-16(13)12-6-21-17-11(12)4-9(8-23)5-20-17/h3-9,25H,10H2,1-2H3,(H,22,23);1-7,23H,8H2,(H,20,21)/b15-9+;.
What are the key properties of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol?
(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol has a molecular weight of 684.65 g/mol, XLogP of 6.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol is sourced from PubChem (CID 159233420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).