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

C24H26FN5O2 — CID 118060001

IUPAC4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C24H26FN5O2/c1-15-21(16(2)32-29-15)17-9-20-22(26-10-17)19(18-11-27-23(31-3)28-12-18)13-30(20)14-24(25)7-5-4-6-8-24/h9-13H,4-8,14H2,1-3H3
InChIKeyRZIIOHAYAHGDIP-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.45
Rot. Bonds5

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

4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118060001) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118060001
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C24H26FN5O2/c1-15-21(16(2)32-29-15)17-9-20-22(26-10-17)19(18-11-27-23(31-3)28-12-18)13-30(20)14-24(25)7-5-4-6-8-24/h9-13H,4-8,14H2,1-3H3
InChIKeyRZIIOHAYAHGDIP-UHFFFAOYSA-N
XLogP5.45
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
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 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118060001) is 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is COc1ncc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cn1.
What is the InChIKey of 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is RZIIOHAYAHGDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-15-21(16(2)32-29-15)17-9-20-22(26-10-17)19(18-11-27-23(31-3)28-12-18)13-30(20)14-24(25)7-5-4-6-8-24/h9-13H,4-8,14H2,1-3H3.
What are the key properties of 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 435.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-fluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118060001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).