4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile

C23H15F3N6 — CID 44589348

IUPAC4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N6/c24-23(25,26)17-13-15(14-27)4-5-21(17)31-11-7-16-20(6-10-29-22(16)31)32-12-8-19(30-32)18-3-1-2-9-28-18/h1-6,8-10,12-13H,7,11H2
InChIKeyNAYQOFHNPQPBIX-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.91
Rot. Bonds3

About 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 44589348) has the molecular formula C23H15F3N6 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID44589348
Molecular FormulaC23H15F3N6
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N6/c24-23(25,26)17-13-15(14-27)4-5-21(17)31-11-7-16-20(6-10-29-22(16)31)32-12-8-19(30-32)18-3-1-2-9-28-18/h1-6,8-10,12-13H,7,11H2
InChIKeyNAYQOFHNPQPBIX-UHFFFAOYSA-N
XLogP4.91
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 44589348) is 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is NAYQOFHNPQPBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6/c24-23(25,26)17-13-15(14-27)4-5-21(17)31-11-7-16-20(6-10-29-22(16)31)32-12-8-19(30-32)18-3-1-2-9-28-18/h1-6,8-10,12-13H,7,11H2.
What are the key properties of 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 432.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44589348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).