(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C28H35F7N6O2 — CID 177333536

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333536) has the molecular formula C28H35F7N6O2 and a molecular weight of 620.61 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• PubChem CID: 177333536
• Molecular Formula: C28H35F7N6O2
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.27
• IUPAC Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• SMILES: CCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCN2CCCC(F)(F)C2)O[C@@H](C)CCN1
• InChI: InChI=1S/C28H35F7N6O2/c1-4-16-11-38-25(42)19-24(39-13-41-9-5-7-27(31,32)12-41)22(30)23(40-26(19)43-14(2)6-8-37-16)17-10-18(36)21(29)15(3)20(17)28(33,34)35/h10,14,16,37H,4-9,11-13,36H2,1-3H3,(H,38,42)(H,39,40)/t14-,16?/m0/s1
• InChIKey: AEFAJVRIOXNZPM-LBAUFKAWSA-N
• XLogP: 5.31
• TPSA: 104.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333536) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is CCC1CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCN2CCCC(F)(F)C2)O[C@@H](C)CCN1.

What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The InChIKey is AEFAJVRIOXNZPM-LBAUFKAWSA-N. The full InChI is InChI=1S/C28H35F7N6O2/c1-4-16-11-38-25(42)19-24(39-13-41-9-5-7-27(31,32)12-41)22(30)23(40-26(19)43-14(2)6-8-37-16)17-10-18(36)21(29)15(3)20(17)28(33,34)35/h10,14,16,37H,4-9,11-13,36H2,1-3H3,(H,38,42)(H,39,40)/t14-,16?/m0/s1.

What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-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]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 620.61 g/mol, XLogP of 5.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[(3,3-difluoropiperidin-1-yl)methylamino]-7-ethyl-13-fluoro-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).