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

C25H27FN6O2 — CID 130278153

IUPAC3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(C(CC#N)C3CCOCC3)c2c1
InChIInChI=1S/C25H27FN6O2/c1-15-24(16(2)34-30-15)19-10-23-25(28-11-19)21(20-12-29-32(13-20)17(3)26)14-31(23)22(4-7-27)18-5-8-33-9-6-18/h10-14,17-18,22H,4-6,8-9H2,1-3H3
InChIKeySZJWYIHZQNFCPH-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.54
Rot. Bonds6

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

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile (PubChem CID 130278153) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
PubChem CID130278153
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(C(CC#N)C3CCOCC3)c2c1
InChIInChI=1S/C25H27FN6O2/c1-15-24(16(2)34-30-15)19-10-23-25(28-11-19)21(20-12-29-32(13-20)17(3)26)14-31(23)22(4-7-27)18-5-8-33-9-6-18/h10-14,17-18,22H,4-6,8-9H2,1-3H3
InChIKeySZJWYIHZQNFCPH-UHFFFAOYSA-N
XLogP5.54
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile (CID 130278153) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile.
What is the SMILES notation for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile is Cc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(C(CC#N)C3CCOCC3)c2c1.
What is the InChIKey of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
The InChIKey is SZJWYIHZQNFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-15-24(16(2)34-30-15)19-10-23-25(28-11-19)21(20-12-29-32(13-20)17(3)26)14-31(23)22(4-7-27)18-5-8-33-9-6-18/h10-14,17-18,22H,4-6,8-9H2,1-3H3.
What are the key properties of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile has a molecular weight of 462.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(1-fluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile is sourced from PubChem (CID 130278153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).