N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide

C26H27FN4O2 — CID 44555013

IUPACN-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N(C)CCN(C)C)c3)cc12
InChIInChI=1S/C26H27FN4O2/c1-30(2)11-12-31(3)26(32)21-13-17(9-10-23(21)27)18-14-20-22(16-29-25(20)28-15-18)19-7-5-6-8-24(19)33-4/h5-10,13-16H,11-12H2,1-4H3,(H,28,29)
InChIKeyAHIAGSFFCVRIJE-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.68
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (PubChem CID 44555013) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
PubChem CID44555013
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N(C)CCN(C)C)c3)cc12
InChIInChI=1S/C26H27FN4O2/c1-30(2)11-12-31(3)26(32)21-13-17(9-10-23(21)27)18-14-20-22(16-29-25(20)28-15-18)19-7-5-6-8-24(19)33-4/h5-10,13-16H,11-12H2,1-4H3,(H,28,29)
InChIKeyAHIAGSFFCVRIJE-UHFFFAOYSA-N
XLogP4.68
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310
N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 23625458
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (CID 44555013) is N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N(C)CCN(C)C)c3)cc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The InChIKey is AHIAGSFFCVRIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-30(2)11-12-31(3)26(32)21-13-17(9-10-23(21)27)18-14-20-22(16-29-25(20)28-15-18)19-7-5-6-8-24(19)33-4/h5-10,13-16H,11-12H2,1-4H3,(H,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide has a molecular weight of 446.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 44555013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).