(5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H21F5N4O2 — CID 163201693

About (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 163201693) has the molecular formula C20H21F5N4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 163201693
• Molecular Formula: C20H21F5N4O2
• Molecular Weight: 444.40 g/mol
• Exact Mass: 444.16
• IUPAC Name: (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cccc(C(F)F)c1F)C(F)(F)C[C@@H](O)CC3
• InChI: InChI=1S/C20H21F5N4O2/c1-10-7-15-13(17-20(24,25)8-11(30)5-6-29(17)27-15)9-28(10)19(31)26-14-4-2-3-12(16(14)21)18(22)23/h2-4,10-11,18,30H,5-9H2,1H3,(H,26,31)/t10-,11+/m1/s1
• InChIKey: ADKFSKXNFTXFSB-MNOVXSKESA-N
• XLogP: 4.18
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 163201693) is (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cccc(C(F)F)c1F)C(F)(F)C[C@@H](O)CC3.

What is the InChIKey of (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is ADKFSKXNFTXFSB-MNOVXSKESA-N. The full InChI is InChI=1S/C20H21F5N4O2/c1-10-7-15-13(17-20(24,25)8-11(30)5-6-29(17)27-15)9-28(10)19(31)26-14-4-2-3-12(16(14)21)18(22)23/h2-4,10-11,18,30H,5-9H2,1H3,(H,26,31)/t10-,11+/m1/s1.

What are the key properties of (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 444.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 163201693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).