4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile

C22H16F3N7 — CID 10455626

IUPAC4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(-n2ccc(-n3cccn3)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H16F3N7/c1-14-11-19(31-10-6-20(29-31)32-8-2-7-27-32)16-5-9-30(21(16)28-14)18-4-3-15(13-26)12-17(18)22(23,24)25/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyWLFSOQFAMYMKAQ-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.35
Rot. Bonds3

About 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 10455626) has the molecular formula C22H16F3N7 and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID10455626
Molecular FormulaC22H16F3N7
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC Name4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(-n2ccc(-n3cccn3)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H16F3N7/c1-14-11-19(31-10-6-20(29-31)32-8-2-7-27-32)16-5-9-30(21(16)28-14)18-4-3-15(13-26)12-17(18)22(23,24)25/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyWLFSOQFAMYMKAQ-UHFFFAOYSA-N
XLogP4.35
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 10455626) is 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is Cc1cc(-n2ccc(-n3cccn3)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2.
What is the InChIKey of 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is WLFSOQFAMYMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7/c1-14-11-19(31-10-6-20(29-31)32-8-2-7-27-32)16-5-9-30(21(16)28-14)18-4-3-15(13-26)12-17(18)22(23,24)25/h2-4,6-8,10-12H,5,9H2,1H3.
What are the key properties of 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 435.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10455626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).