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

C27H24F2N6O — CID 171614794

IUPAC2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]c(CCF)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
InChIInChI=1S/C27H24F2N6O/c28-6-5-20-8-23-26(18(10-30)12-32-27(23)33-20)16-1-4-25(31-11-16)34-14-21-9-22(15-34)35(21)13-17-7-19(29)2-3-24(17)36/h1-4,7-8,11-12,21-22,36H,5-6,9,13-15H2,(H,32,33)
InChIKeyXUSVBVCKNFGFEY-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.32
Rot. Bonds6

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

2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614794) has the molecular formula C27H24F2N6O and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614794
Molecular FormulaC27H24F2N6O
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]c(CCF)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
InChIInChI=1S/C27H24F2N6O/c28-6-5-20-8-23-26(18(10-30)12-32-27(23)33-20)16-1-4-25(31-11-16)34-14-21-9-22(15-34)35(21)13-17-7-19(29)2-3-24(17)36/h1-4,7-8,11-12,21-22,36H,5-6,9,13-15H2,(H,32,33)
InChIKeyXUSVBVCKNFGFEY-UHFFFAOYSA-N
XLogP4.32
TPSA92.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614794) is 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]c(CCF)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1.
What is the InChIKey of 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is XUSVBVCKNFGFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O/c28-6-5-20-8-23-26(18(10-30)12-32-27(23)33-20)16-1-4-25(31-11-16)34-14-21-9-22(15-34)35(21)13-17-7-19(29)2-3-24(17)36/h1-4,7-8,11-12,21-22,36H,5-6,9,13-15H2,(H,32,33).
What are the key properties of 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 486.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).