(9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C53H46F2N10O4 — CID 161279394

About (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 161279394) has the molecular formula C53H46F2N10O4 and a molecular weight of 925.01 g/mol. Its IUPAC name is (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 161279394
• Molecular Formula: C53H46F2N10O4
• Molecular Weight: 925.01 g/mol
• Exact Mass: 924.37
• IUPAC Name: (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@@H]2CCN3C2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@@H]2CCN3C2)c1
• InChI: InChI=1S/C27H23F2N5O2.C26H23N5O2/c1-27(28,29)19-6-2-4-17(12-19)22-8-9-23-25(32-22)34(21-10-11-33(23)15-21)26(35)31-20-7-3-5-18(13-20)24-14-30-16-36-24;1-17-4-2-5-18(12-17)22-8-9-23-25(29-22)31(21-10-11-30(23)15-21)26(32)28-20-7-3-6-19(13-20)24-14-27-16-33-24/h2-9,12-14,16,21H,10-11,15H2,1H3,(H,31,35);2-9,12-14,16,21H,10-11,15H2,1H3,(H,28,32)/t2*21-/m11/s1
• InChIKey: VEWKWIDHCHLKHE-PRFAJPDFSA-N
• XLogP: 11.49
• TPSA: 149.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.01
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 161279394) is (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@@H]2CCN3C2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)[C@@H]2CCN3C2)c1.

What is the InChIKey of (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is VEWKWIDHCHLKHE-PRFAJPDFSA-N. The full InChI is InChI=1S/C27H23F2N5O2.C26H23N5O2/c1-27(28,29)19-6-2-4-17(12-19)22-8-9-23-25(32-22)34(21-10-11-33(23)15-21)26(35)31-20-7-3-5-18(13-20)24-14-30-16-36-24;1-17-4-2-5-18(12-17)22-8-9-23-25(29-22)31(21-10-11-30(23)15-21)26(32)28-20-7-3-6-19(13-20)24-14-27-16-33-24/h2-9,12-14,16,21H,10-11,15H2,1H3,(H,31,35);2-9,12-14,16,21H,10-11,15H2,1H3,(H,28,32)/t2*21-/m11/s1.

What are the key properties of (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 925.01 g/mol, XLogP of 11.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 161279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).