(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C27H29F5N6O3 — CID 177333754

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333754) has the molecular formula C27H29F5N6O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

• Compound Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• PubChem CID: 177333754
• Molecular Formula: C27H29F5N6O3
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.22
• IUPAC Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• SMILES: Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(CO)nc4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C27H29F5N6O3/c1-13-5-6-34-7-8-35-25(40)19-24(37-11-15-3-4-16(12-39)36-10-15)22(29)23(38-26(19)41-13)17-9-18(33)21(28)14(2)20(17)27(30,31)32/h3-4,9-10,13,34,39H,5-8,11-12,33H2,1-2H3,(H,35,40)(H,37,38)/t13-/m0/s1
• InChIKey: RWARRPWWNAAFHY-ZDUSSCGKSA-N
• XLogP: 3.93
• TPSA: 134.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
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 (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333754) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

What is the SMILES notation for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The canonical SMILES for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(CO)nc4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The InChIKey is RWARRPWWNAAFHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H29F5N6O3/c1-13-5-6-34-7-8-35-25(40)19-24(37-11-15-3-4-16(12-39)36-10-15)22(29)23(38-26(19)41-13)17-9-18(33)21(28)14(2)20(17)27(30,31)32/h3-4,9-10,13,34,39H,5-8,11-12,33H2,1-2H3,(H,35,40)(H,37,38)/t13-/m0/s1.

What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 580.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).