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

C19H19F3IN3O — CID 118060174

IUPAC4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H19F3IN3O/c1-11-16(12(2)27-25-11)13-7-15-17(24-8-13)14(23)9-26(15)10-18(20)3-5-19(21,22)6-4-18/h7-9H,3-6,10H2,1-2H3
InChIKeyKSCRSOYRTNGOJV-UHFFFAOYSA-N
MW489.28 g/mol
LogP5.83
Rot. Bonds3

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

4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118060174) has the molecular formula C19H19F3IN3O and a molecular weight of 489.28 g/mol. Its IUPAC name is 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118060174
Molecular FormulaC19H19F3IN3O
Molecular Weight489.28 g/mol
Exact Mass489.05
IUPAC Name4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H19F3IN3O/c1-11-16(12(2)27-25-11)13-7-15-17(24-8-13)14(23)9-26(15)10-18(20)3-5-19(21,22)6-4-18/h7-9H,3-6,10H2,1-2H3
InChIKeyKSCRSOYRTNGOJV-UHFFFAOYSA-N
XLogP5.83
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.28
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118060174) is 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(I)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KSCRSOYRTNGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3IN3O/c1-11-16(12(2)27-25-11)13-7-15-17(24-8-13)14(23)9-26(15)10-18(20)3-5-19(21,22)6-4-18/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 489.28 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118060174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).