1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine

C22H16F6N6 — CID 10116555

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1cc(-n2ccc(-n3cccn3)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H16F6N6/c1-13-11-18(33-10-6-19(31-33)34-8-2-7-29-34)15-5-9-32(20(15)30-13)17-4-3-14(21(23,24)25)12-16(17)22(26,27)28/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyNIIDABSXQOTWES-UHFFFAOYSA-N
MW478.40 g/mol
LogP5.49
Rot. Bonds3

About 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine

1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 10116555) has the molecular formula C22H16F6N6 and a molecular weight of 478.40 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID10116555
Molecular FormulaC22H16F6N6
Molecular Weight478.40 g/mol
Exact Mass478.13
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1cc(-n2ccc(-n3cccn3)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H16F6N6/c1-13-11-18(33-10-6-19(31-33)34-8-2-7-29-34)15-5-9-32(20(15)30-13)17-4-3-14(21(23,24)25)12-16(17)22(26,27)28/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyNIIDABSXQOTWES-UHFFFAOYSA-N
XLogP5.49
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
Vebreltinib
CID 72202701
PF-04254644
CID 24871823
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
(R)-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11581252
(R)-2-(5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11603648
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 156138327
VU0080241
CID 3260619
Imidazo triazine derivative 1
CID 68182028
(R)-N,N-dimethyl-6-(5-methyl-4-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-1H-pyrazol-1-yl)pyridazin-3-amine
CID 46890283
5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyridin-3-yl)-1H-indazole
CID 46890954

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (CID 10116555) is 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is Cc1cc(-n2ccc(-n3cccn3)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is NIIDABSXQOTWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6/c1-13-11-18(33-10-6-19(31-33)34-8-2-7-29-34)15-5-9-32(20(15)30-13)17-4-3-14(21(23,24)25)12-16(17)22(26,27)28/h2-4,6-8,10-12H,5,9H2,1H3.
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 478.40 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10116555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).