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

C21H14F3N7 — CID 44589351

IUPAC4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-n5cccn5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N7/c22-21(23,24)16-12-14(13-25)2-3-18(16)29-10-5-15-17(4-8-26-20(15)29)30-11-6-19(28-30)31-9-1-7-27-31/h1-4,6-9,11-12H,5,10H2
InChIKeyBTOJNFVGNSZZHT-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.04
Rot. Bonds3

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

4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 44589351) has the molecular formula C21H14F3N7 and a molecular weight of 421.39 g/mol. Its IUPAC name is 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID44589351
Molecular FormulaC21H14F3N7
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-n5cccn5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N7/c22-21(23,24)16-12-14(13-25)2-3-18(16)29-10-5-15-17(4-8-26-20(15)29)30-11-6-19(28-30)31-9-1-7-27-31/h1-4,6-9,11-12H,5,10H2
InChIKeyBTOJNFVGNSZZHT-UHFFFAOYSA-N
XLogP4.04
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 44589351) is 4-[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-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3c(-n4ccc(-n5cccn5)n4)ccnc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BTOJNFVGNSZZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7/c22-21(23,24)16-12-14(13-25)2-3-18(16)29-10-5-15-17(4-8-26-20(15)29)30-11-6-19(28-30)31-9-1-7-27-31/h1-4,6-9,11-12H,5,10H2.
What are the key properties of 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 421.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44589351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).