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

C24H17F6N5 — CID 10163361

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1cc(-n2ccc(-c3ccccn3)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C24H17F6N5/c1-14-12-21(35-11-8-19(33-35)18-4-2-3-9-31-18)16-7-10-34(22(16)32-14)20-6-5-15(23(25,26)27)13-17(20)24(28,29)30/h2-6,8-9,11-13H,7,10H2,1H3
InChIKeyBISOKIVPXCKTDB-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.37
Rot. Bonds3

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

1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 10163361) has the molecular formula C24H17F6N5 and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID10163361
Molecular FormulaC24H17F6N5
Molecular Weight489.42 g/mol
Exact Mass489.14
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1cc(-n2ccc(-c3ccccn3)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C24H17F6N5/c1-14-12-21(35-11-8-19(33-35)18-4-2-3-9-31-18)16-7-10-34(22(16)32-14)20-6-5-15(23(25,26)27)13-17(20)24(28,29)30/h2-6,8-9,11-13H,7,10H2,1H3
InChIKeyBISOKIVPXCKTDB-UHFFFAOYSA-N
XLogP6.37
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (CID 10163361) is 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-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-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is Cc1cc(-n2ccc(-c3ccccn3)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-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is BISOKIVPXCKTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5/c1-14-12-21(35-11-8-19(33-35)18-4-2-3-9-31-18)16-7-10-34(22(16)32-14)20-6-5-15(23(25,26)27)13-17(20)24(28,29)30/h2-6,8-9,11-13H,7,10H2,1H3.
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 489.42 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10163361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).