5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide

C26H26F3N5O2 — CID 118059509

IUPAC5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C26H26F3N5O2/c1-15-22(16(2)36-33-15)18-10-21-23(32-12-18)19(17-4-5-20(31-11-17)24(35)30-3)13-34(21)14-25(27)6-8-26(28,29)9-7-25/h4-5,10-13H,6-9,14H2,1-3H3,(H,30,35)
InChIKeyRVOQTBPGKMTCCS-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.65
Rot. Bonds5

About 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 118059509) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID118059509
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C26H26F3N5O2/c1-15-22(16(2)36-33-15)18-10-21-23(32-12-18)19(17-4-5-20(31-11-17)24(35)30-3)13-34(21)14-25(27)6-8-26(28,29)9-7-25/h4-5,10-13H,6-9,14H2,1-3H3,(H,30,35)
InChIKeyRVOQTBPGKMTCCS-UHFFFAOYSA-N
XLogP5.65
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide (CID 118059509) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1.
What is the InChIKey of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is RVOQTBPGKMTCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-15-22(16(2)36-33-15)18-10-21-23(32-12-18)19(17-4-5-20(31-11-17)24(35)30-3)13-34(21)14-25(27)6-8-26(28,29)9-7-25/h4-5,10-13H,6-9,14H2,1-3H3,(H,30,35).
What are the key properties of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide?
5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 118059509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).