6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide

C18H18ClFN4O2 — CID 148523221

IUPAC6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIInChI=1S/C18H18ClFN4O2/c1-24(2)18(25)14-13(21)5-4-10(15(14)20)9-6-11-12(8-26-3)16(19)23-17(11)22-7-9/h4-7H,8,21H2,1-3H3,(H,22,23)
InChIKeyMOVADMTYVANKRN-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.45
Rot. Bonds4

About 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 148523221) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID148523221
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIInChI=1S/C18H18ClFN4O2/c1-24(2)18(25)14-13(21)5-4-10(15(14)20)9-6-11-12(8-26-3)16(19)23-17(11)22-7-9/h4-7H,8,21H2,1-3H3,(H,22,23)
InChIKeyMOVADMTYVANKRN-UHFFFAOYSA-N
XLogP3.45
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 172556695
6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 172556696
6-amino-3-[6-chloro-5-(2-hydroxyethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-fluoro-N,N-dimethylbenzamide
CID 158411056
6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 135331058
6-amino-2-fluoro-N,N-dimethyl-3-(2'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)benzamide
CID 146537120
6-amino-2-fluoro-3-(3'-hydroxy-3'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-N,N-dimethylbenzamide
CID 146537525
6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
CID 166034606
6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide
CID 146536708
5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide
CID 166034643
5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one
CID 142428003
6-amino-2,3-difluoro-N,N-dimethylbenzamide
CID 70098378
4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline
CID 155462053

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 148523221) is 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide is COCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12.
What is the InChIKey of 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is MOVADMTYVANKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-24(2)18(25)14-13(21)5-4-10(15(14)20)9-6-11-12(8-26-3)16(19)23-17(11)22-7-9/h4-7H,8,21H2,1-3H3,(H,22,23).
What are the key properties of 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 376.82 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 148523221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).