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

C23H23F2N5O2 — CID 90449009

IUPAC(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(C(=O)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C23H23F2N5O2/c1-13-20(14(2)32-28-13)16-8-19-21(26-9-16)18(17-10-27-29(3)11-17)12-30(19)22(31)15-4-6-23(24,25)7-5-15/h8-12,15H,4-7H2,1-3H3
InChIKeyXMKLJGVLDHNDFC-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.17
Rot. Bonds3

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

(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone (PubChem CID 90449009) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
PubChem CID90449009
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(C(=O)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C23H23F2N5O2/c1-13-20(14(2)32-28-13)16-8-19-21(26-9-16)18(17-10-27-29(3)11-17)12-30(19)22(31)15-4-6-23(24,25)7-5-15/h8-12,15H,4-7H2,1-3H3
InChIKeyXMKLJGVLDHNDFC-UHFFFAOYSA-N
XLogP5.17
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone (CID 90449009) is (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(C(=O)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
The InChIKey is XMKLJGVLDHNDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-13-20(14(2)32-28-13)16-8-19-21(26-9-16)18(17-10-27-29(3)11-17)12-30(19)22(31)15-4-6-23(24,25)7-5-15/h8-12,15H,4-7H2,1-3H3.
What are the key properties of (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone has a molecular weight of 439.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone is sourced from PubChem (CID 90449009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).