2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

C27H28FN5O2 — CID 25062901

IUPAC2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12
InChIInChI=1S/C27H28FN5O2/c1-32-9-8-18(15-32)33(2)27(34)21-10-16(12-23(28)25(21)29)17-11-20-22(14-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-14,18H,8-9,15,29H2,1-3H3,(H,30,31)
InChIKeyJNLBQMTYZDUZFP-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.40
Rot. Bonds5

About 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 25062901) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID25062901
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12
InChIInChI=1S/C27H28FN5O2/c1-32-9-8-18(15-32)33(2)27(34)21-10-16(12-23(28)25(21)29)17-11-20-22(14-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-14,18H,8-9,15,29H2,1-3H3,(H,30,31)
InChIKeyJNLBQMTYZDUZFP-UHFFFAOYSA-N
XLogP4.40
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
CID 25182616
2-[(2-{[1-(N,N-dimethylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluorobenzamide
CID 25211575
2-fluoro-6-{[2-({5-methoxy-1-[2-(pyrrolidin-1-yl)acetyl]-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218580
2-{[2-({1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218581
2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
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
RIPK1 inhibitor 22b
CID 137321158
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
2-((2-((5-(2-(Dimethylamino)-N-methylacetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25218573
2-({2-[(1-acetyl-5-methoxy-2,3-dihydro-1H-indol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide
CID 25218574

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (CID 25062901) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12.
What is the InChIKey of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is JNLBQMTYZDUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-32-9-8-18(15-32)33(2)27(34)21-10-16(12-23(28)25(21)29)17-11-20-22(14-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-14,18H,8-9,15,29H2,1-3H3,(H,30,31).
What are the key properties of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 25062901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).