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

C28H25FN6 — CID 142474839

IUPAC2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5nn(C)cc5c4)ncc32)C1
InChIInChI=1S/C28H25FN6/c1-33-9-7-18(15-33)16-35-10-8-23-26(35)14-31-28(20-5-6-25-22(11-20)17-34(2)32-25)27(23)19-3-4-21(13-30)24(29)12-19/h3-6,8,10-12,14,17-18H,7,9,15-16H2,1-2H3/t18-/m1/s1
InChIKeyFOXJUPJPYFIHAN-GOSISDBHSA-N
MW464.55 g/mol
LogP5.22
Rot. Bonds4

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

2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474839) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474839
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5nn(C)cc5c4)ncc32)C1
InChIInChI=1S/C28H25FN6/c1-33-9-7-18(15-33)16-35-10-8-23-26(35)14-31-28(20-5-6-25-22(11-20)17-34(2)32-25)27(23)19-3-4-21(13-30)24(29)12-19/h3-6,8,10-12,14,17-18H,7,9,15-16H2,1-2H3/t18-/m1/s1
InChIKeyFOXJUPJPYFIHAN-GOSISDBHSA-N
XLogP5.22
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474839) is 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5nn(C)cc5c4)ncc32)C1.
What is the InChIKey of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is FOXJUPJPYFIHAN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25FN6/c1-33-9-7-18(15-33)16-35-10-8-23-26(35)14-31-28(20-5-6-25-22(11-20)17-34(2)32-25)27(23)19-3-4-21(13-30)24(29)12-19/h3-6,8,10-12,14,17-18H,7,9,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 464.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).