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

C24H25F2N5O — CID 118060057

IUPAC5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H25F2N5O/c1-14-22(15(2)32-30-14)18-9-20-23(29-11-18)19(17-3-4-21(27)28-10-17)13-31(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,27,28)
InChIKeyCDTZIRGMAPZYPZ-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.78
Rot. Bonds4

About 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

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 (PubChem CID 118060057) has the molecular formula C24H25F2N5O and a molecular weight of 437.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
PubChem CID118060057
Molecular FormulaC24H25F2N5O
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H25F2N5O/c1-14-22(15(2)32-30-14)18-9-20-23(29-11-18)19(17-3-4-21(27)28-10-17)13-31(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,27,28)
InChIKeyCDTZIRGMAPZYPZ-UHFFFAOYSA-N
XLogP5.78
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1cnc2c(-c3ccc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 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?
The InChIKey is CDTZIRGMAPZYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O/c1-14-22(15(2)32-30-14)18-9-20-23(29-11-18)19(17-3-4-21(27)28-10-17)13-31(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,27,28).
What are the key properties of 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?
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 has a molecular weight of 437.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).