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

C26H27F2N3O2 — CID 118059440

IUPAC[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(CO)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H27F2N3O2/c1-16-24(17(2)33-30-16)21-11-23-25(29-12-21)22(20-5-3-19(15-32)4-6-20)14-31(23)13-18-7-9-26(27,28)10-8-18/h3-6,11-12,14,18,32H,7-10,13,15H2,1-2H3
InChIKeyAZDUPQWEKWEURJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.29
Rot. Bonds5

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

[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol (PubChem CID 118059440) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol
PubChem CID118059440
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(CO)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H27F2N3O2/c1-16-24(17(2)33-30-16)21-11-23-25(29-12-21)22(20-5-3-19(15-32)4-6-20)14-31(23)13-18-7-9-26(27,28)10-8-18/h3-6,11-12,14,18,32H,7-10,13,15H2,1-2H3
InChIKeyAZDUPQWEKWEURJ-UHFFFAOYSA-N
XLogP6.29
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol?
The IUPAC name of [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol (CID 118059440) is [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol.
What is the SMILES notation for [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol?
The canonical SMILES for [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol is Cc1noc(C)c1-c1cnc2c(-c3ccc(CO)cc3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol?
The InChIKey is AZDUPQWEKWEURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-16-24(17(2)33-30-16)21-11-23-25(29-12-21)22(20-5-3-19(15-32)4-6-20)14-31(23)13-18-7-9-26(27,28)10-8-18/h3-6,11-12,14,18,32H,7-10,13,15H2,1-2H3.
What are the key properties of [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol?
[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol has a molecular weight of 451.52 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol is sourced from PubChem (CID 118059440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).