3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one

C22H16F6N6O — CID 44589318

IUPAC3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
SMILESCc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H16F6N6O/c1-12-10-17(34-8-5-18(31-34)33-9-6-29-20(33)35)14-4-7-32(19(14)30-12)16-3-2-13(21(23,24)25)11-15(16)22(26,27)28/h2-3,5-6,8-11H,4,7H2,1H3,(H,29,35)
InChIKeyAMIXJYGFDLWFEQ-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.79
Rot. Bonds3

About 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one

3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one (PubChem CID 44589318) has the molecular formula C22H16F6N6O and a molecular weight of 494.40 g/mol. Its IUPAC name is 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
PubChem CID44589318
Molecular FormulaC22H16F6N6O
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC Name3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
SMILESCc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H16F6N6O/c1-12-10-17(34-8-5-18(31-34)33-9-6-29-20(33)35)14-4-7-32(19(14)30-12)16-3-2-13(21(23,24)25)11-15(16)22(26,27)28/h2-3,5-6,8-11H,4,7H2,1H3,(H,29,35)
InChIKeyAMIXJYGFDLWFEQ-UHFFFAOYSA-N
XLogP4.79
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
The IUPAC name of 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one (CID 44589318) is 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one is Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2.
What is the InChIKey of 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
The InChIKey is AMIXJYGFDLWFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O/c1-12-10-17(34-8-5-18(31-34)33-9-6-29-20(33)35)14-4-7-32(19(14)30-12)16-3-2-13(21(23,24)25)11-15(16)22(26,27)28/h2-3,5-6,8-11H,4,7H2,1H3,(H,29,35).
What are the key properties of 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one has a molecular weight of 494.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one is sourced from PubChem (CID 44589318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).