(4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone

C20H21F2N3O2 — CID 90448935

IUPAC(4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(=O)C1CCC(F)(F)CC1)cn2C
InChIInChI=1S/C20H21F2N3O2/c1-11-17(12(2)27-24-11)14-8-15-16(10-25(3)19(15)23-9-14)18(26)13-4-6-20(21,22)7-5-13/h8-10,13H,4-7H2,1-3H3
InChIKeyGIAWNLNQPMNWKF-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.85
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone

(4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 90448935) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID90448935
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name(4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(=O)C1CCC(F)(F)CC1)cn2C
InChIInChI=1S/C20H21F2N3O2/c1-11-17(12(2)27-24-11)14-8-15-16(10-25(3)19(15)23-9-14)18(26)13-4-6-20(21,22)7-5-13/h8-10,13H,4-7H2,1-3H3
InChIKeyGIAWNLNQPMNWKF-UHFFFAOYSA-N
XLogP4.85
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone (CID 90448935) is (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1noc(C)c1-c1cnc2c(c1)c(C(=O)C1CCC(F)(F)CC1)cn2C.
What is the InChIKey of (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is GIAWNLNQPMNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-11-17(12(2)27-24-11)14-8-15-16(10-25(3)19(15)23-9-14)18(26)13-4-6-20(21,22)7-5-13/h8-10,13H,4-7H2,1-3H3.
What are the key properties of (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone?
(4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 373.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 90448935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).