N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide

C27H25F5N8O2 — CID 176974631

About N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide

N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide (PubChem CID 176974631) has the molecular formula C27H25F5N8O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide
• PubChem CID: 176974631
• Molecular Formula: C27H25F5N8O2
• Molecular Weight: 588.54 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide
• SMILES: C/N=C1/c2c(nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2NC=O)OC[C@H](C)N1C(C)c1cc(F)cnc1N
• InChI: InChI=1S/C27H25F5N8O2/c1-11-5-17-16(8-37-39-17)18(20(11)27(30,31)32)23-21(29)22(36-10-41)19-25(34-4)40(12(2)9-42-26(19)38-23)13(3)15-6-14(28)7-35-24(15)33/h5-8,10,12-13H,9H2,1-4H3,(H2,33,35)(H,37,39)(H,36,38,41)/b34-25-/t12-,13?/m0/s1
• InChIKey: MFASJOHOUUYPRC-ZKNNFMRFSA-N
• XLogP: 5.00
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide?

The IUPAC name of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide (CID 176974631) is N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide.

What is the SMILES notation for N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide?

The canonical SMILES for N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide is C/N=C1/c2c(nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2NC=O)OC[C@H](C)N1C(C)c1cc(F)cnc1N.

What is the InChIKey of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide?

The InChIKey is MFASJOHOUUYPRC-ZKNNFMRFSA-N. The full InChI is InChI=1S/C27H25F5N8O2/c1-11-5-17-16(8-37-39-17)18(20(11)27(30,31)32)23-21(29)22(36-10-41)19-25(34-4)40(12(2)9-42-26(19)38-23)13(3)15-6-14(28)7-35-24(15)33/h5-8,10,12-13H,9H2,1-4H3,(H2,33,35)(H,37,39)(H,36,38,41)/b34-25-/t12-,13?/m0/s1.

What are the key properties of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide?

N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide has a molecular weight of 588.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide is sourced from PubChem (CID 176974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).