[3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane

C32H46F2N4O2 — CID 143384992

IUPAC[3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane
SMILESCC.CC.CC.CC.CCN(CC)c1ccc(COc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cn1
InChIInChI=1S/C24H22F2N4O2.4C2H6/c1-3-30(4-2)20-10-7-15(12-28-20)14-32-19-9-8-18(25)21(22(19)26)23(31)17-13-29-24-16(17)6-5-11-27-24;4*1-2/h5-13H,3-4,14H2,1-2H3,(H,27,29);4*1-2H3
InChIKeyDEWDHTPQDYEVMW-UHFFFAOYSA-N
MW556.74 g/mol
LogP9.00
Rot. Bonds8

About [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane

[3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane (PubChem CID 143384992) has the molecular formula C32H46F2N4O2 and a molecular weight of 556.74 g/mol. Its IUPAC name is [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane.

Molecular Properties

Compound Name[3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane
PubChem CID143384992
Molecular FormulaC32H46F2N4O2
Molecular Weight556.74 g/mol
Exact Mass556.36
IUPAC Name[3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane
SMILESCC.CC.CC.CC.CCN(CC)c1ccc(COc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cn1
InChIInChI=1S/C24H22F2N4O2.4C2H6/c1-3-30(4-2)20-10-7-15(12-28-20)14-32-19-9-8-18(25)21(22(19)26)23(31)17-13-29-24-16(17)6-5-11-27-24;4*1-2/h5-13H,3-4,14H2,1-2H3,(H,27,29);4*1-2H3
InChIKeyDEWDHTPQDYEVMW-UHFFFAOYSA-N
XLogP9.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-378806
CID 5495818
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 89463752
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901683
1-(3-fluoro-4-methoxyphenyl)-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901687
4-fluoro-2-[(2-{[2-(propan-2-yloxy)-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218599
5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
Tnik-IN-3
CID 162641720

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?
The IUPAC name of [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane (CID 143384992) is [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane.
What is the SMILES notation for [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?
The canonical SMILES for [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane is CC.CC.CC.CC.CCN(CC)c1ccc(COc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cn1.
What is the InChIKey of [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?
The InChIKey is DEWDHTPQDYEVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2.4C2H6/c1-3-30(4-2)20-10-7-15(12-28-20)14-32-19-9-8-18(25)21(22(19)26)23(31)17-13-29-24-16(17)6-5-11-27-24;4*1-2/h5-13H,3-4,14H2,1-2H3,(H,27,29);4*1-2H3.
What are the key properties of [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?
[3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane has a molecular weight of 556.74 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(diethylamino)-3-pyridinyl]methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane is sourced from PubChem (CID 143384992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).