(1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C24H20ClF4N5O4 — CID 172564523

About (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564523) has the molecular formula C24H20ClF4N5O4 and a molecular weight of 553.90 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
• PubChem CID: 172564523
• Molecular Formula: C24H20ClF4N5O4
• Molecular Weight: 553.90 g/mol
• Exact Mass: 553.11
• IUPAC Name: (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
• SMILES: O=C(Nc1cc(Cl)c(COc2cccc(OCC(F)(F)F)n2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2
• InChI: InChI=1S/C24H20ClF4N5O4/c25-15-9-17(30-23(36)34-14-4-5-18(34)22-12(6-14)8-19(35)32-33-22)16(26)7-13(15)10-37-20-2-1-3-21(31-20)38-11-24(27,28)29/h1-3,7-9,14,18H,4-6,10-11H2,(H,30,36)(H,32,35)/t14-,18+/m0/s1
• InChIKey: LFSWORIHQQBUHR-KBXCAEBGSA-N
• XLogP: 4.77
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.90
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564523) is (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

What is the SMILES notation for (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The canonical SMILES for (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Cl)c(COc2cccc(OCC(F)(F)F)n2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2.

What is the InChIKey of (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The InChIKey is LFSWORIHQQBUHR-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H20ClF4N5O4/c25-15-9-17(30-23(36)34-14-4-5-18(34)22-12(6-14)8-19(35)32-33-22)16(26)7-13(15)10-37-20-2-1-3-21(31-20)38-11-24(27,28)29/h1-3,7-9,14,18H,4-6,10-11H2,(H,30,36)(H,32,35)/t14-,18+/m0/s1.

What are the key properties of (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

(1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 553.90 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).