2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H27FN6O — CID 146564923

IUPAC2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCC(O)(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C29H27FN6O/c1-34-11-8-29(37,9-12-34)18-36-10-7-23-26(36)17-32-28(20-5-6-25-22(13-20)16-33-35(25)2)27(23)19-3-4-21(15-31)24(30)14-19/h3-7,10,13-14,16-17,37H,8-9,11-12,18H2,1-2H3
InChIKeyUXJAGAMOBNGQPR-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.72
Rot. Bonds4

About 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 146564923) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID146564923
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCC(O)(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C29H27FN6O/c1-34-11-8-29(37,9-12-34)18-36-10-7-23-26(36)17-32-28(20-5-6-25-22(13-20)16-33-35(25)2)27(23)19-3-4-21(15-31)24(30)14-19/h3-7,10,13-14,16-17,37H,8-9,11-12,18H2,1-2H3
InChIKeyUXJAGAMOBNGQPR-UHFFFAOYSA-N
XLogP4.72
TPSA82.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 146564923) is 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCC(O)(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1.
What is the InChIKey of 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is UXJAGAMOBNGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-34-11-8-29(37,9-12-34)18-36-10-7-23-26(36)17-32-28(20-5-6-25-22(13-20)16-33-35(25)2)27(23)19-3-4-21(15-31)24(30)14-19/h3-7,10,13-14,16-17,37H,8-9,11-12,18H2,1-2H3.
What are the key properties of 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 494.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 146564923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).