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

C21H17F2N7O — CID 118059428

IUPAC4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C21H17F2N7O/c1-12-19(13(2)31-28-12)14-6-17-20(26-7-14)16(15-8-27-30(9-15)21(22)23)10-29(17)11-18-24-4-3-5-25-18/h3-10,21H,11H2,1-2H3
InChIKeyBYHGMNIDVSONDF-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.41
Rot. Bonds5

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

4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059428) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118059428
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C21H17F2N7O/c1-12-19(13(2)31-28-12)14-6-17-20(26-7-14)16(15-8-27-30(9-15)21(22)23)10-29(17)11-18-24-4-3-5-25-18/h3-10,21H,11H2,1-2H3
InChIKeyBYHGMNIDVSONDF-UHFFFAOYSA-N
XLogP4.41
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-amino-benzo[d]isoxazol-5-yl)-5-trifluoromethyl-2H-pyrazol-3-yl]-2-[4-(2-dimethylaminomethyl-imidazol-1-yl)-phenyl]-ethanone
CID 44446642
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
1,3-dipropyl-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11466670
3-Ethyl-1-propyl-8-(1-((5-(4-(trifluoromethyl)phenyl) isoxazol-3-yl)methyl)-1h-pyrazol-4-yl)-xanthine
CID 22266769
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900
5-[3-(4-Butyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616056
2-(2,3-Difluoro-phenyl)-5-[3-(6-trifluoromethyl-pyridin-3-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616084
2-(2,3-Difluoro-phenyl)-5-(3-p-tolyl-isoxazol-5-ylmethyl)-5H-imidazo[4,5-d]pyridazine
CID 57616106
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(3-methyl-1,2-oxazol-5-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
CID 62706470
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057
US11472802, Example 69
CID 139331381
US11472802, Example 68
CID 139331431

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059428) is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(Cc3ncccn3)c2c1.
What is the InChIKey of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BYHGMNIDVSONDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-12-19(13(2)31-28-12)14-6-17-20(26-7-14)16(15-8-27-30(9-15)21(22)23)10-29(17)11-18-24-4-3-5-25-18/h3-10,21H,11H2,1-2H3.
What are the key properties of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 421.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).