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

About 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614877) has the molecular formula C34H30F2N6O3S and a molecular weight of 640.72 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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name	2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID	171614877
Molecular Formula	C34H30F2N6O3S
Molecular Weight	640.72 g/mol
Exact Mass	640.21
IUPAC Name	2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILES	Cc1ccc(S(=O)(=O)n2c(CCF)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChI	InChI=1S/C34H30F2N6O3S/c1-21-2-6-29(7-3-21)46(44,45)42-26(10-11-35)14-30-33(24(15-37)17-39-34(30)42)22-4-9-32(38-16-22)40-19-27-13-28(20-40)41(27)18-23-12-25(36)5-8-31(23)43/h2-9,12,14,16-17,27-28,43H,10-11,13,18-20H2,1H3
InChIKey	DHJLYAHMJNCTLN-UHFFFAOYSA-N
XLogP	5.34
TPSA	115.35 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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]-1-(4-methylphenyl)sulfonylpyrrolo[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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614877) is 2-(2-fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[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]-1-(4-methylphenyl)sulfonylpyrrolo[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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(CCF)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1.

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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is DHJLYAHMJNCTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N6O3S/c1-21-2-6-29(7-3-21)46(44,45)42-26(10-11-35)14-30-33(24(15-37)17-39-34(30)42)22-4-9-32(38-16-22)40-19-27-13-28(20-40)41(27)18-23-12-25(36)5-8-31(23)43/h2-9,12,14,16-17,27-28,43H,10-11,13,18-20H2,1H3.

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]-1-(4-methylphenyl)sulfonylpyrrolo[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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 640.72 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).