3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C42H43F2N7O3 — CID 146333396

IUPAC3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCOc1cc(F)cc(-c2c[nH]c3nccc(OCC4(C)CCNC(n5cc(-c6cc(F)cc(C#N)c6)c6c(OCC7(C)CCNCC7)ccnc65)C4)c23)c1
InChIInChI=1S/C42H43F2N7O3/c1-41(6-11-46-12-7-41)24-53-35-5-10-49-40-38(35)33(27-14-26(21-45)15-29(43)16-27)23-51(40)36-20-42(2,8-13-47-36)25-54-34-4-9-48-39-37(34)32(22-50-39)28-17-30(44)19-31(18-28)52-3/h4-5,9-10,14-19,22-23,36,46-47H,6-8,11-13,20,24-25H2,1-3H3,(H,48,50)
InChIKeyBTBOZFHFSOAACV-UHFFFAOYSA-N
MW731.85 g/mol
LogP8.14
Rot. Bonds10

About 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 146333396) has the molecular formula C42H43F2N7O3 and a molecular weight of 731.85 g/mol. Its IUPAC name is 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID146333396
Molecular FormulaC42H43F2N7O3
Molecular Weight731.85 g/mol
Exact Mass731.34
IUPAC Name3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCOc1cc(F)cc(-c2c[nH]c3nccc(OCC4(C)CCNC(n5cc(-c6cc(F)cc(C#N)c6)c6c(OCC7(C)CCNCC7)ccnc65)C4)c23)c1
InChIInChI=1S/C42H43F2N7O3/c1-41(6-11-46-12-7-41)24-53-35-5-10-49-40-38(35)33(27-14-26(21-45)15-29(43)16-27)23-51(40)36-20-42(2,8-13-47-36)25-54-34-4-9-48-39-37(34)32(22-50-39)28-17-30(44)19-31(18-28)52-3/h4-5,9-10,14-19,22-23,36,46-47H,6-8,11-13,20,24-25H2,1-3H3,(H,48,50)
InChIKeyBTBOZFHFSOAACV-UHFFFAOYSA-N
XLogP8.14
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.85
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile 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 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 146333396) is 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is COc1cc(F)cc(-c2c[nH]c3nccc(OCC4(C)CCNC(n5cc(-c6cc(F)cc(C#N)c6)c6c(OCC7(C)CCNCC7)ccnc65)C4)c23)c1.
What is the InChIKey of 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is BTBOZFHFSOAACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F2N7O3/c1-41(6-11-46-12-7-41)24-53-35-5-10-49-40-38(35)33(27-14-26(21-45)15-29(43)16-27)23-51(40)36-20-42(2,8-13-47-36)25-54-34-4-9-48-39-37(34)32(22-50-39)28-17-30(44)19-31(18-28)52-3/h4-5,9-10,14-19,22-23,36,46-47H,6-8,11-13,20,24-25H2,1-3H3,(H,48,50).
What are the key properties of 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 731.85 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-[4-[[3-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(4-methylpiperidin-4-yl)methoxy]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 146333396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).