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

C37H38F4N6O2 — CID 130278879

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2cc(Cc3oncc3-c3cnc4ccn(CC5CCC(F)(F)CC5)c4c3)n(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C37H38F4N6O2/c1-22-35(23(2)48-45-22)27-14-33-31(43-18-27)15-28(47(33)21-25-5-10-37(40,41)11-6-25)16-34-29(19-44-49-34)26-13-32-30(42-17-26)7-12-46(32)20-24-3-8-36(38,39)9-4-24/h7,12-15,17-19,24-25H,3-6,8-11,16,20-21H2,1-2H3
InChIKeyAQQZOLVLXLMTJP-UHFFFAOYSA-N
MW674.74 g/mol
LogP9.55
Rot. Bonds8

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278879) has the molecular formula C37H38F4N6O2 and a molecular weight of 674.74 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID130278879
Molecular FormulaC37H38F4N6O2
Molecular Weight674.74 g/mol
Exact Mass674.30
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2cc(Cc3oncc3-c3cnc4ccn(CC5CCC(F)(F)CC5)c4c3)n(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C37H38F4N6O2/c1-22-35(23(2)48-45-22)27-14-33-31(43-18-27)15-28(47(33)21-25-5-10-37(40,41)11-6-25)16-34-29(19-44-49-34)26-13-32-30(42-17-26)7-12-46(32)20-24-3-8-36(38,39)9-4-24/h7,12-15,17-19,24-25H,3-6,8-11,16,20-21H2,1-2H3
InChIKeyAQQZOLVLXLMTJP-UHFFFAOYSA-N
XLogP9.55
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]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-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278879) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2cc(Cc3oncc3-c3cnc4ccn(CC5CCC(F)(F)CC5)c4c3)n(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is AQQZOLVLXLMTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N6O2/c1-22-35(23(2)48-45-22)27-14-33-31(43-18-27)15-28(47(33)21-25-5-10-37(40,41)11-6-25)16-34-29(19-44-49-34)26-13-32-30(42-17-26)7-12-46(32)20-24-3-8-36(38,39)9-4-24/h7,12-15,17-19,24-25H,3-6,8-11,16,20-21H2,1-2H3.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 674.74 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).