4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C25H23F2N5O — CID 134344640

IUPAC4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(C(C)(F)F)[nH]n3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C25H23F2N5O/c1-14-23(16(3)33-31-14)18-10-21-24(28-12-18)19(20-11-22(30-29-20)25(4,26)27)13-32(21)15(2)17-8-6-5-7-9-17/h5-13,15H,1-4H3,(H,29,30)
InChIKeyUBFUVOHURHSTCD-UHFFFAOYSA-N
MW447.49 g/mol
LogP6.42
Rot. Bonds5

About 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 134344640) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID134344640
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(C(C)(F)F)[nH]n3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C25H23F2N5O/c1-14-23(16(3)33-31-14)18-10-21-24(28-12-18)19(20-11-22(30-29-20)25(4,26)27)13-32(21)15(2)17-8-6-5-7-9-17/h5-13,15H,1-4H3,(H,29,30)
InChIKeyUBFUVOHURHSTCD-UHFFFAOYSA-N
XLogP6.42
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-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-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 134344640) is 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cc(C(C)(F)F)[nH]n3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UBFUVOHURHSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-14-23(16(3)33-31-14)18-10-21-24(28-12-18)19(20-11-22(30-29-20)25(4,26)27)13-32(21)15(2)17-8-6-5-7-9-17/h5-13,15H,1-4H3,(H,29,30).
What are the key properties of 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 447.49 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 134344640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).