3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile

C24H24F2N6O2 — CID 118059778

IUPAC3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(CC#N)C3CCOCC3)c2c1
InChIInChI=1S/C24H24F2N6O2/c1-14-22(15(2)34-30-14)17-9-21-23(28-10-17)19(18-11-29-32(12-18)24(25)26)13-31(21)20(3-6-27)16-4-7-33-8-5-16/h9-13,16,20,24H,3-5,7-8H2,1-2H3
InChIKeyHJINBCBVVMTXTP-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.45
Rot. Bonds6

About 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile

3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile (PubChem CID 118059778) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
PubChem CID118059778
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(CC#N)C3CCOCC3)c2c1
InChIInChI=1S/C24H24F2N6O2/c1-14-22(15(2)34-30-14)17-9-21-23(28-10-17)19(18-11-29-32(12-18)24(25)26)13-31(21)20(3-6-27)16-4-7-33-8-5-16/h9-13,16,20,24H,3-5,7-8H2,1-2H3
InChIKeyHJINBCBVVMTXTP-UHFFFAOYSA-N
XLogP5.45
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
The IUPAC name of 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile (CID 118059778) is 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile.
What is the SMILES notation for 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
The canonical SMILES for 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile is Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(CC#N)C3CCOCC3)c2c1.
What is the InChIKey of 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
The InChIKey is HJINBCBVVMTXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-14-22(15(2)34-30-14)17-9-21-23(28-10-17)19(18-11-29-32(12-18)24(25)26)13-31(21)20(3-6-27)16-4-7-33-8-5-16/h9-13,16,20,24H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile has a molecular weight of 466.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile is sourced from PubChem (CID 118059778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).