ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

C18H17F2N3O2 — CID 71209202

IUPACethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1N
InChIInChI=1S/C18H17F2N3O2/c1-3-25-18(24)15-10(2)22-17-12(16(15)21)6-7-23(17)9-11-4-5-13(19)14(20)8-11/h4-8H,3,9H2,1-2H3,(H2,21,22)
InChIKeyLWLRSSKYANHTGT-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209202) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209202
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Nameethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1N
InChIInChI=1S/C18H17F2N3O2/c1-3-25-18(24)15-10(2)22-17-12(16(15)21)6-7-23(17)9-11-4-5-13(19)14(20)8-11/h4-8H,3,9H2,1-2H3,(H2,21,22)
InChIKeyLWLRSSKYANHTGT-UHFFFAOYSA-N
XLogP3.43
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,4-difluorophenyl)methyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 71235003
ethyl 6-[(3,4-difluorophenyl)methyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 169248811
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659575
ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
2-[4-(3-chloro-4-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036888
methyl 2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 78038958
ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 13012187
2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659724
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277
ethyl 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 110458349
2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209202) is ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1N.
What is the InChIKey of ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is LWLRSSKYANHTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-3-25-18(24)15-10(2)22-17-12(16(15)21)6-7-23(17)9-11-4-5-13(19)14(20)8-11/h4-8H,3,9H2,1-2H3,(H2,21,22).
What are the key properties of ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).