(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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

C30H37F7N6O2 — CID 177333526

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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 177333526) has the molecular formula C30H37F7N6O2 and a molecular weight of 646.65 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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: 177333526
• Molecular Formula: C30H37F7N6O2
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.29
• IUPAC Name: (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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)c2NC[C@]23CCCN2CC(F)(F)C3)O[C@@H](C)CCN1
• InChI: InChI=1S/C30H37F7N6O2/c1-4-17-11-40-26(44)20-25(41-13-28-7-5-9-43(28)14-29(33,34)12-28)23(32)24(42-27(20)45-15(2)6-8-39-17)18-10-19(38)22(31)16(3)21(18)30(35,36)37/h10,15,17,39H,4-9,11-14,38H2,1-3H3,(H,40,44)(H,41,42)/t15-,17?,28+/m0/s1
• InChIKey: DAPWYDUTKZMMBT-LTNXOVNJSA-N
• XLogP: 5.49
• TPSA: 104.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	5.49
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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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 177333526) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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)c2NC[C@]23CCCN2CC(F)(F)C3)O[C@@H](C)CCN1.

What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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 DAPWYDUTKZMMBT-LTNXOVNJSA-N. The full InChI is InChI=1S/C30H37F7N6O2/c1-4-17-11-40-26(44)20-25(41-13-28-7-5-9-43(28)14-29(33,34)12-28)23(32)24(42-27(20)45-15(2)6-8-39-17)18-10-19(38)22(31)16(3)21(18)30(35,36)37/h10,15,17,39H,4-9,11-14,38H2,1-3H3,(H,40,44)(H,41,42)/t15-,17?,28+/m0/s1.

What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-12-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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 646.65 g/mol, XLogP of 5.49, 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-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-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 177333526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).