3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C26H24F3N7O — CID 118059856

IUPAC3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H24F3N7O/c1-15-22(16(2)37-33-15)19-11-21-23(30-12-19)20(17-3-5-18(6-4-17)24-31-34-35-32-24)13-36(21)14-25(27)7-9-26(28,29)10-8-25/h3-6,11-13H,7-10,14H2,1-2H3,(H,31,32,34,35)
InChIKeyPKCZCKZMKYYAKB-UHFFFAOYSA-N
MW507.52 g/mol
LogP6.07
Rot. Bonds5

About 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 118059856) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID118059856
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H24F3N7O/c1-15-22(16(2)37-33-15)19-11-21-23(30-12-19)20(17-3-5-18(6-4-17)24-31-34-35-32-24)13-36(21)14-25(27)7-9-26(28,29)10-8-25/h3-6,11-13H,7-10,14H2,1-2H3,(H,31,32,34,35)
InChIKeyPKCZCKZMKYYAKB-UHFFFAOYSA-N
XLogP6.07
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 118059856) is 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is PKCZCKZMKYYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-15-22(16(2)37-33-15)19-11-21-23(30-12-19)20(17-3-5-18(6-4-17)24-31-34-35-32-24)13-36(21)14-25(27)7-9-26(28,29)10-8-25/h3-6,11-13H,7-10,14H2,1-2H3,(H,31,32,34,35).
What are the key properties of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 507.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 118059856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).