2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide

C26H27F2N5O3 — CID 129248740

IUPAC2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCC[C@@H]1Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOC[C@H]12
InChIInChI=1S/C26H27F2N5O3/c1-4-22-21-14-35-10-9-33(21)20-13-19(31-32-25(20)36-22)18-12-17(6-5-15(18)2)30-24(34)16-7-8-29-23(11-16)26(3,27)28/h5-8,11-13,21-22H,4,9-10,14H2,1-3H3,(H,30,34)/t21-,22+/m1/s1
InChIKeyWJMYPYQOVUMWRN-YADHBBJMSA-N
MW495.53 g/mol
LogP4.59
Rot. Bonds5

About 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129248740) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129248740
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCC[C@@H]1Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOC[C@H]12
InChIInChI=1S/C26H27F2N5O3/c1-4-22-21-14-35-10-9-33(21)20-13-19(31-32-25(20)36-22)18-12-17(6-5-15(18)2)30-24(34)16-7-8-29-23(11-16)26(3,27)28/h5-8,11-13,21-22H,4,9-10,14H2,1-3H3,(H,30,34)/t21-,22+/m1/s1
InChIKeyWJMYPYQOVUMWRN-YADHBBJMSA-N
XLogP4.59
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-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-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 129248740) is 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide is CC[C@@H]1Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOC[C@H]12.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is WJMYPYQOVUMWRN-YADHBBJMSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-4-22-21-14-35-10-9-33(21)20-13-19(31-32-25(20)36-22)18-12-17(6-5-15(18)2)30-24(34)16-7-8-29-23(11-16)26(3,27)28/h5-8,11-13,21-22H,4,9-10,14H2,1-3H3,(H,30,34)/t21-,22+/m1/s1.
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[(9S,10R)-9-ethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129248740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).