4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C23H22F5N5O — CID 150619078

IUPAC4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cnn(C(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2n1
InChIInChI=1S/C23H22F5N5O/c1-13-19(14(2)34-31-13)18-4-3-16-17(15-9-29-33(10-15)21(24)25)11-32(20(16)30-18)12-22(26)5-7-23(27,28)8-6-22/h3-4,9-11,21H,5-8,12H2,1-2H3
InChIKeyIVNACPZETLSXEX-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.48
Rot. Bonds5

About 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 150619078) has the molecular formula C23H22F5N5O and a molecular weight of 479.45 g/mol. Its IUPAC name is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID150619078
Molecular FormulaC23H22F5N5O
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cnn(C(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2n1
InChIInChI=1S/C23H22F5N5O/c1-13-19(14(2)34-31-13)18-4-3-16-17(15-9-29-33(10-15)21(24)25)11-32(20(16)30-18)12-22(26)5-7-23(27,28)8-6-22/h3-4,9-11,21H,5-8,12H2,1-2H3
InChIKeyIVNACPZETLSXEX-UHFFFAOYSA-N
XLogP6.48
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 150619078) is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3cnn(C(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2n1.
What is the InChIKey of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IVNACPZETLSXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O/c1-13-19(14(2)34-31-13)18-4-3-16-17(15-9-29-33(10-15)21(24)25)11-32(20(16)30-18)12-22(26)5-7-23(27,28)8-6-22/h3-4,9-11,21H,5-8,12H2,1-2H3.
What are the key properties of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 479.45 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 150619078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).