2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide

C28H29F2N5O3 — CID 129271535

IUPAC2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCN1C(=O)CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H29F2N5O3/c1-4-34-25(36)14-21-16-38-10-9-35(21)23-11-19(15-32-26(23)34)22-13-20(6-5-17(22)2)33-27(37)18-7-8-31-24(12-18)28(3,29)30/h5-8,11-13,15,21H,4,9-10,14,16H2,1-3H3,(H,33,37)
InChIKeyZPYQHVFQGVJLIW-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.78
Rot. Bonds5

About 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271535) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271535
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCN1C(=O)CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H29F2N5O3/c1-4-34-25(36)14-21-16-38-10-9-35(21)23-11-19(15-32-26(23)34)22-13-20(6-5-17(22)2)33-27(37)18-7-8-31-24(12-18)28(3,29)30/h5-8,11-13,15,21H,4,9-10,14,16H2,1-3H3,(H,33,37)
InChIKeyZPYQHVFQGVJLIW-UHFFFAOYSA-N
XLogP4.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271535) is 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide is CCN1C(=O)CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is ZPYQHVFQGVJLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-4-34-25(36)14-21-16-38-10-9-35(21)23-11-19(15-32-26(23)34)22-13-20(6-5-17(22)2)33-27(37)18-7-8-31-24(12-18)28(3,29)30/h5-8,11-13,15,21H,4,9-10,14,16H2,1-3H3,(H,33,37).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).