4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole

C24H24F5N5O — CID 90426208

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole
SMILES[2H]C([2H])([2H])c1noc(C([2H])([2H])[2H])c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H24F5N5O/c1-14-21(15(2)35-32-14)17-7-20-22(30-8-17)19(18-9-31-34(11-18)13-24(27,28)29)12-33(20)10-16-3-5-23(25,26)6-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3/i1D3,2D3
InChIKeyQHYWUGSWLDACMZ-WFGJKAKNSA-N
MW499.52 g/mol
LogP6.56
Rot. Bonds7

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole (PubChem CID 90426208) has the molecular formula C24H24F5N5O and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole
PubChem CID90426208
Molecular FormulaC24H24F5N5O
Molecular Weight499.52 g/mol
Exact Mass499.23
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole
SMILES[2H]C([2H])([2H])c1noc(C([2H])([2H])[2H])c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H24F5N5O/c1-14-21(15(2)35-32-14)17-7-20-22(30-8-17)19(18-9-31-34(11-18)13-24(27,28)29)12-33(20)10-16-3-5-23(25,26)6-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3/i1D3,2D3
InChIKeyQHYWUGSWLDACMZ-WFGJKAKNSA-N
XLogP6.56
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole (CID 90426208) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole is [2H]C([2H])([2H])c1noc(C([2H])([2H])[2H])c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole?
The InChIKey is QHYWUGSWLDACMZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C24H24F5N5O/c1-14-21(15(2)35-32-14)17-7-20-22(30-8-17)19(18-9-31-34(11-18)13-24(27,28)29)12-33(20)10-16-3-5-23(25,26)6-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3/i1D3,2D3.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole?
4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole has a molecular weight of 499.52 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-bis(trideuteriomethyl)-1,2-oxazole is sourced from PubChem (CID 90426208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).