[2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C23H18F3N3O3 — CID 24952378

IUPAC[2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2ccc(C(F)(F)F)nc2)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H18F3N3O3/c1-2-31-21-16(20(30)17-12-29-22-15(17)6-4-10-27-22)5-3-7-18(21)32-13-14-8-9-19(28-11-14)23(24,25)26/h3-12H,2,13H2,1H3,(H,27,29)
InChIKeyVJRSVQDGRHFGDU-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.19
Rot. Bonds7

About [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24952378) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24952378
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name[2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1c(OCc2ccc(C(F)(F)F)nc2)cccc1C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H18F3N3O3/c1-2-31-21-16(20(30)17-12-29-22-15(17)6-4-10-27-22)5-3-7-18(21)32-13-14-8-9-19(28-11-14)23(24,25)26/h3-12H,2,13H2,1H3,(H,27,29)
InChIKeyVJRSVQDGRHFGDU-UHFFFAOYSA-N
XLogP5.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-6-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165372
(6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 52951492
(6-Ethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 52951493
(2-hydroxy-5-methoxyphenyl)-(9H-pyrido[2,3-b]indol-3-yl)methanone
CID 91824809
(E)-(4-(3,5-Difluorophenyl)-3H-pyrrolo(2,3-b)pyridin-3-ylidene)(3-methoxyphenyl)methanol
CID 11674979
N-[(3-methoxyphenyl)methyl]-6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57402971
(2S)-2-[[6-(2-methylfuran-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]oxy]-2-phenylethanamine
CID 137646508
4-[5-(1-benzofuran-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137647543
[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-phenylmethanone
CID 155536780
4-[(3,4-dimethoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 168279951
8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 168289550
(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 52951496

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24952378) is [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCOc1c(OCc2ccc(C(F)(F)F)nc2)cccc1C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is VJRSVQDGRHFGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-2-31-21-16(20(30)17-12-29-22-15(17)6-4-10-27-22)5-3-7-18(21)32-13-14-8-9-19(28-11-14)23(24,25)26/h3-12H,2,13H2,1H3,(H,27,29).
What are the key properties of [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 441.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24952378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).