4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde

C23H19F3N2O4 — CID 167666125

IUPAC4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O4/c1-31-20-9-14(17-10-21(30)28-22-16(17)6-7-27-22)4-5-19(20)32-12-15-3-2-13(11-29)8-18(15)23(24,25)26/h2-6,8-9,11,17H,7,10,12H2,1H3,(H,27,28,30)
InChIKeySQZGXFIPFGNXAP-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.05
Rot. Bonds6

About 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde

4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 167666125) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
PubChem CID167666125
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O4/c1-31-20-9-14(17-10-21(30)28-22-16(17)6-7-27-22)4-5-19(20)32-12-15-3-2-13(11-29)8-18(15)23(24,25)26/h2-6,8-9,11,17H,7,10,12H2,1H3,(H,27,28,30)
InChIKeySQZGXFIPFGNXAP-UHFFFAOYSA-N
XLogP4.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile
CID 167638180
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167614904
4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167649931
4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167589958
4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167622210
4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167638602
4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216618
4-[4-[[4-acetyl-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216679
4-[[2-methoxy-4-(6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-4-yl)phenoxy]methyl]-N,N-dimethyl-3-(trifluoromethyl)benzamide
CID 163216676
7-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-b]pyridin-5-one
CID 155466560
4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216572
4-[4-[[2,4-bis(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216649

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde (CID 167666125) is 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde is COc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is SQZGXFIPFGNXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-31-20-9-14(17-10-21(30)28-22-16(17)6-7-27-22)4-5-19(20)32-12-15-3-2-13(11-29)8-18(15)23(24,25)26/h2-6,8-9,11,17H,7,10,12H2,1H3,(H,27,28,30).
What are the key properties of 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde?
4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 444.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 167666125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).