5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C27H24FN7O2 — CID 171614858

IUPAC5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2c(-c3ccc(N4CC5CC(C4)N5Cc4cc(F)ccc4O)nc3)c(C#N)cnc2[nH]1
InChIInChI=1S/C27H24FN7O2/c1-30-27(37)22-8-21-25(17(9-29)11-32-26(21)33-22)15-2-5-24(31-10-15)34-13-19-7-20(14-34)35(19)12-16-6-18(28)3-4-23(16)36/h2-6,8,10-11,19-20,36H,7,12-14H2,1H3,(H,30,37)(H,32,33)
InChIKeyOCILSWXYBBLDKT-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.16
Rot. Bonds5

About 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 171614858) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID171614858
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2c(-c3ccc(N4CC5CC(C4)N5Cc4cc(F)ccc4O)nc3)c(C#N)cnc2[nH]1
InChIInChI=1S/C27H24FN7O2/c1-30-27(37)22-8-21-25(17(9-29)11-32-26(21)33-22)15-2-5-24(31-10-15)34-13-19-7-20(14-34)35(19)12-16-6-18(28)3-4-23(16)36/h2-6,8,10-11,19-20,36H,7,12-14H2,1H3,(H,30,37)(H,32,33)
InChIKeyOCILSWXYBBLDKT-UHFFFAOYSA-N
XLogP3.16
TPSA121.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

US9999619, Example 282
CID 67391575
4-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}-2,3'-bipyridin-6'-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-ylcarbonyl)piperidin-4-ol
CID 70984149
US9796708, Example 455
CID 118897431
US9796708, Example 1303
CID 139208181
US9796708, Example 1344
CID 139208182
US11976059, Example 49
CID 146380964
US11976059, Example 27
CID 146380972
2-(5-fluoro-2-hydroxyphenyl)-2-(2-(4-(1-methylpiperidin-4-yl)phenyl)-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(pyridin-2-yl)acetamide
CID 155415169
(2S)-2-amino-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 12968341
2-amino-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 18175229
[(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 68101784
(S)-2-(1-((5-(5-Fluoro-2-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73776211

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 171614858) is 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CNC(=O)c1cc2c(-c3ccc(N4CC5CC(C4)N5Cc4cc(F)ccc4O)nc3)c(C#N)cnc2[nH]1.
What is the InChIKey of 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OCILSWXYBBLDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-30-27(37)22-8-21-25(17(9-29)11-32-26(21)33-22)15-2-5-24(31-10-15)34-13-19-7-20(14-34)35(19)12-16-6-18(28)3-4-23(16)36/h2-6,8,10-11,19-20,36H,7,12-14H2,1H3,(H,30,37)(H,32,33).
What are the key properties of 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 171614858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).