methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C20H17N5O3S — CID 146635182

IUPACmethyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4nccs4)cnc3OC3CC3)cc12
InChIInChI=1S/C20H17N5O3S/c1-27-20(26)14-9-23-17(21)16-12(14)7-15(25-16)13-6-10(19-22-4-5-29-19)8-24-18(13)28-11-2-3-11/h4-9,11,25H,2-3H2,1H3,(H2,21,23)
InChIKeyPRJDLUKMGNYYIT-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.66
Rot. Bonds5

About methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635182) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635182
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Namemethyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4nccs4)cnc3OC3CC3)cc12
InChIInChI=1S/C20H17N5O3S/c1-27-20(26)14-9-23-17(21)16-12(14)7-15(25-16)13-6-10(19-22-4-5-29-19)8-24-18(13)28-11-2-3-11/h4-9,11,25H,2-3H2,1H3,(H2,21,23)
InChIKeyPRJDLUKMGNYYIT-UHFFFAOYSA-N
XLogP3.66
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635182) is methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4nccs4)cnc3OC3CC3)cc12.
What is the InChIKey of methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is PRJDLUKMGNYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-27-20(26)14-9-23-17(21)16-12(14)7-15(25-16)13-6-10(19-22-4-5-29-19)8-24-18(13)28-11-2-3-11/h4-9,11,25H,2-3H2,1H3,(H2,21,23).
What are the key properties of methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).