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Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H27N5O3 — CID 26140596

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1
InChIInChI=1S/C26H27N5O3/c1-17(2)13-28-20-12-21-22(30-25(32)19-10-7-11-27-14-19)23(26(33)34-3)31(24(21)29-15-20)16-18-8-5-4-6-9-18/h4-12,14-15,17,28H,13,16H2,1-3H3,(H,30,32)
InChIKeyGZMXBWYCCSRJPO-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.59
Rot. Bonds8

About Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26140596) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound NameMethyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26140596
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namemethyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1
InChIInChI=1S/C26H27N5O3/c1-17(2)13-28-20-12-21-22(30-25(32)19-10-7-11-27-14-19)23(26(33)34-3)31(24(21)29-15-20)16-18-8-5-4-6-9-18/h4-12,14-15,17,28H,13,16H2,1-3H3,(H,30,32)
InChIKeyGZMXBWYCCSRJPO-UHFFFAOYSA-N
XLogP4.59
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26140596) is methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1.
What is the InChIKey of Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is GZMXBWYCCSRJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17(2)13-28-20-12-21-22(30-25(32)19-10-7-11-27-14-19)23(26(33)34-3)31(24(21)29-15-20)16-18-8-5-4-6-9-18/h4-12,14-15,17,28H,13,16H2,1-3H3,(H,30,32).
What are the key properties of Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26140596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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