2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C28H25FN6 — CID 146564944

IUPAC2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC[C@@H]4CCCN4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C28H25FN6/c1-34-25-7-6-19(13-21(25)16-33-34)28-27(18-4-5-20(15-30)24(29)14-18)23-9-12-35(26(23)17-32-28)11-8-22-3-2-10-31-22/h4-7,9,12-14,16-17,22,31H,2-3,8,10-11H2,1H3/t22-/m0/s1
InChIKeyPTGCOHJCGYOSSJ-QFIPXVFZSA-N
MW464.55 g/mol
LogP5.41
Rot. Bonds5

About 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 146564944) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID146564944
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC[C@@H]4CCCN4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C28H25FN6/c1-34-25-7-6-19(13-21(25)16-33-34)28-27(18-4-5-20(15-30)24(29)14-18)23-9-12-35(26(23)17-32-28)11-8-22-3-2-10-31-22/h4-7,9,12-14,16-17,22,31H,2-3,8,10-11H2,1H3/t22-/m0/s1
InChIKeyPTGCOHJCGYOSSJ-QFIPXVFZSA-N
XLogP5.41
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 146564944) is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4CC[C@@H]4CCCN4)c3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is PTGCOHJCGYOSSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25FN6/c1-34-25-7-6-19(13-21(25)16-33-34)28-27(18-4-5-20(15-30)24(29)14-18)23-9-12-35(26(23)17-32-28)11-8-22-3-2-10-31-22/h4-7,9,12-14,16-17,22,31H,2-3,8,10-11H2,1H3/t22-/m0/s1.
What are the key properties of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 464.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 146564944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).