5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid

C29H25F7N6O4 — CID 177333671

About 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid

5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 177333671) has the molecular formula C29H25F7N6O4 and a molecular weight of 654.54 g/mol. Its IUPAC name is 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 177333671
• Molecular Formula: C29H25F7N6O4
• Molecular Weight: 654.54 g/mol
• Exact Mass: 654.18
• IUPAC Name: 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(C(=O)O)nc4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)F)O3)c1C(F)(F)F
• InChI: InChI=1S/C29H25F7N6O4/c1-10-18(29(34,35)36)13(6-14(37)19(10)30)21-20(31)22(39-8-11-2-4-16(28(44)45)38-7-11)17-26(41-21)46-24(25(32)33)23-15-5-3-12(40-15)9-42(23)27(17)43/h2,4,6-7,12,15,23-25,40H,3,5,8-9,37H2,1H3,(H,39,41)(H,44,45)/t12-,15+,23+,24-/m1/s1
• InChIKey: GUDPQZIFBOKUDW-KXGKNKATSA-N
• XLogP: 4.61
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid (CID 177333671) is 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(C(=O)O)nc4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)F)O3)c1C(F)(F)F.

What is the InChIKey of 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is GUDPQZIFBOKUDW-KXGKNKATSA-N. The full InChI is InChI=1S/C29H25F7N6O4/c1-10-18(29(34,35)36)13(6-14(37)19(10)30)21-20(31)22(39-8-11-2-4-16(28(44)45)38-7-11)17-26(41-21)46-24(25(32)33)23-15-5-3-12(40-15)9-42(23)27(17)43/h2,4,6-7,12,15,23-25,40H,3,5,8-9,37H2,1H3,(H,39,41)(H,44,45)/t12-,15+,23+,24-/m1/s1.

What are the key properties of 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid?

5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 654.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177333671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).