methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C27H37N5O4 — CID 26137057

IUPACmethyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CCN(C(C)C)CC3)cnc2n1CCC(C)C
InChIInChI=1S/C27H37N5O4/c1-17(2)8-13-32-24(27(34)35-5)23(30-26(33)22-7-6-14-36-22)21-15-20(16-28-25(21)32)29-19-9-11-31(12-10-19)18(3)4/h6-7,14-19,29H,8-13H2,1-5H3,(H,30,33)
InChIKeyGPDYEWTZDOJHTD-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.00
Rot. Bonds9

About methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137057) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26137057
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Namemethyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CCN(C(C)C)CC3)cnc2n1CCC(C)C
InChIInChI=1S/C27H37N5O4/c1-17(2)8-13-32-24(27(34)35-5)23(30-26(33)22-7-6-14-36-22)21-15-20(16-28-25(21)32)29-19-9-11-31(12-10-19)18(3)4/h6-7,14-19,29H,8-13H2,1-5H3,(H,30,33)
InChIKeyGPDYEWTZDOJHTD-UHFFFAOYSA-N
XLogP5.00
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137057) is methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CCN(C(C)C)CC3)cnc2n1CCC(C)C.
What is the InChIKey of methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is GPDYEWTZDOJHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-17(2)8-13-32-24(27(34)35-5)23(30-26(33)22-7-6-14-36-22)21-15-20(16-28-25(21)32)29-19-9-11-31(12-10-19)18(3)4/h6-7,14-19,29H,8-13H2,1-5H3,(H,30,33).
What are the key properties of methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-2-carbonylamino)-1-(3-methylbutyl)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).