ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine

C20H19FN4O2S — CID 123435682

IUPACethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine
SMILESCCOC(=O)c1cncc2c1N=C(c1ccc(F)cc1C)C2.Nc1nccs1
InChIInChI=1S/C17H15FN2O2.C3H4N2S/c1-3-22-17(21)14-9-19-8-11-7-15(20-16(11)14)13-5-4-12(18)6-10(13)2;4-3-5-1-2-6-3/h4-6,8-9H,3,7H2,1-2H3;1-2H,(H2,4,5)
InChIKeyRMSWZWOGMVVITG-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.11
Rot. Bonds3

About ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine

ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine (PubChem CID 123435682) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine
PubChem CID123435682
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Nameethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine
SMILESCCOC(=O)c1cncc2c1N=C(c1ccc(F)cc1C)C2.Nc1nccs1
InChIInChI=1S/C17H15FN2O2.C3H4N2S/c1-3-22-17(21)14-9-19-8-11-7-15(20-16(11)14)13-5-4-12(18)6-10(13)2;4-3-5-1-2-6-3/h4-6,8-9H,3,7H2,1-2H3;1-2H,(H2,4,5)
InChIKeyRMSWZWOGMVVITG-UHFFFAOYSA-N
XLogP4.11
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine?
The IUPAC name of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine (CID 123435682) is ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine.
What is the SMILES notation for ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine?
The canonical SMILES for ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine is CCOC(=O)c1cncc2c1N=C(c1ccc(F)cc1C)C2.Nc1nccs1.
What is the InChIKey of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine?
The InChIKey is RMSWZWOGMVVITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2.C3H4N2S/c1-3-22-17(21)14-9-19-8-11-7-15(20-16(11)14)13-5-4-12(18)6-10(13)2;4-3-5-1-2-6-3/h4-6,8-9H,3,7H2,1-2H3;1-2H,(H2,4,5).
What are the key properties of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine?
ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine has a molecular weight of 398.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine is sourced from PubChem (CID 123435682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).