[2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C29H31F2N5O2 — CID 25061825

IUPAC[2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(F)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C29H31F2N5O2/c1-34(2)8-9-35-10-12-36(13-11-35)29(37)23-14-19(16-25(30)27(23)31)20-15-22-24(18-33-28(22)32-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18H,8-13H2,1-3H3,(H,32,33)
InChIKeyHEXRQTHSHDHTRP-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.50
Rot. Bonds7

About [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

[2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 25061825) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID25061825
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name[2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(F)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C29H31F2N5O2/c1-34(2)8-9-35-10-12-36(13-11-35)29(37)23-14-19(16-25(30)27(23)31)20-15-22-24(18-33-28(22)32-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18H,8-13H2,1-3H3,(H,32,33)
InChIKeyHEXRQTHSHDHTRP-UHFFFAOYSA-N
XLogP4.50
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

NG-25
CID 53340664
Bms-378806
CID 5495818
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 23729140
2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phenylethyl)amino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 24767910
2-[(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)carbamoyl]-6-(4-fluorophenyl)-1-oxidopyridin-1-ium
CID 24901690
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 67347910
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155533282
Tnik-IN-3
CID 162641720

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 25061825) is [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(F)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is HEXRQTHSHDHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-34(2)8-9-35-10-12-36(13-11-35)29(37)23-14-19(16-25(30)27(23)31)20-15-22-24(18-33-28(22)32-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18H,8-13H2,1-3H3,(H,32,33).
What are the key properties of [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 519.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).