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

C22H23F2N3O2 — CID 118059691

IUPAC3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol
SMILESCc1noc(C)c1-c1cnc2c(C#CCO)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C22H23F2N3O2/c1-14-20(15(2)29-26-14)18-10-19-21(25-11-18)17(4-3-9-28)13-27(19)12-16-5-7-22(23,24)8-6-16/h10-11,13,16,28H,5-9,12H2,1-2H3
InChIKeyFNORQZXMZDDHAO-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.48
Rot. Bonds3

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

3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol (PubChem CID 118059691) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol
PubChem CID118059691
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol
SMILESCc1noc(C)c1-c1cnc2c(C#CCO)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C22H23F2N3O2/c1-14-20(15(2)29-26-14)18-10-19-21(25-11-18)17(4-3-9-28)13-27(19)12-16-5-7-22(23,24)8-6-16/h10-11,13,16,28H,5-9,12H2,1-2H3
InChIKeyFNORQZXMZDDHAO-UHFFFAOYSA-N
XLogP4.48
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

Plx-51107
CID 90448953
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71225486
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057
US10112941, Example 1
CID 118196517
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
4-[3-[2-[3-Methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1-yl]ethynyl]phenyl]-1,2-oxazole
CID 44453482
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-iodo-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90426571
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
4-[1-(Benzenesulfonyl)-3-(3-fluoroprop-1-ynyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 90448899

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol (CID 118059691) is 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol is Cc1noc(C)c1-c1cnc2c(C#CCO)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol?
The InChIKey is FNORQZXMZDDHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-14-20(15(2)29-26-14)18-10-19-21(25-11-18)17(4-3-9-28)13-27(19)12-16-5-7-22(23,24)8-6-16/h10-11,13,16,28H,5-9,12H2,1-2H3.
What are the key properties of 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol?
3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol has a molecular weight of 399.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 118059691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).