5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline

C28H30F7N7O2 — CID 170422072

IUPAC5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline
SMILESCC1CNc2nc(OC[C@]34CCN3CC(F)(F)C4)nc3c(F)c(-c4cc(N)c(F)cc4C(F)(F)F)nc(c23)O[C@@H](C)CCN1
InChIInChI=1S/C28H30F7N7O2/c1-13-9-38-23-19-22(40-25(41-23)43-12-26-4-6-42(26)11-27(31,32)10-26)20(30)21(39-24(19)44-14(2)3-5-37-13)15-7-18(36)17(29)8-16(15)28(33,34)35/h7-8,13-14,37H,3-6,9-12,36H2,1-2H3,(H,38,40,41)/t13?,14-,26+/m0/s1
InChIKeyXVJRVKHASQYENA-VSWOZDOMSA-N
MW629.58 g/mol
LogP4.99
Rot. Bonds4

About 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline

5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 170422072) has the molecular formula C28H30F7N7O2 and a molecular weight of 629.58 g/mol. Its IUPAC name is 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline
PubChem CID170422072
Molecular FormulaC28H30F7N7O2
Molecular Weight629.58 g/mol
Exact Mass629.23
IUPAC Name5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline
SMILESCC1CNc2nc(OC[C@]34CCN3CC(F)(F)C4)nc3c(F)c(-c4cc(N)c(F)cc4C(F)(F)F)nc(c23)O[C@@H](C)CCN1
InChIInChI=1S/C28H30F7N7O2/c1-13-9-38-23-19-22(40-25(41-23)43-12-26-4-6-42(26)11-27(31,32)10-26)20(30)21(39-24(19)44-14(2)3-5-37-13)15-7-18(36)17(29)8-16(15)28(33,34)35/h7-8,13-14,37H,3-6,9-12,36H2,1-2H3,(H,38,40,41)/t13?,14-,26+/m0/s1
InChIKeyXVJRVKHASQYENA-VSWOZDOMSA-N
XLogP4.99
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.58
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline (CID 170422072) is 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline is CC1CNc2nc(OC[C@]34CCN3CC(F)(F)C4)nc3c(F)c(-c4cc(N)c(F)cc4C(F)(F)F)nc(c23)O[C@@H](C)CCN1.
What is the InChIKey of 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is XVJRVKHASQYENA-VSWOZDOMSA-N. The full InChI is InChI=1S/C28H30F7N7O2/c1-13-9-38-23-19-22(40-25(41-23)43-12-26-4-6-42(26)11-27(31,32)10-26)20(30)21(39-24(19)44-14(2)3-5-37-13)15-7-18(36)17(29)8-16(15)28(33,34)35/h7-8,13-14,37H,3-6,9-12,36H2,1-2H3,(H,38,40,41)/t13?,14-,26+/m0/s1.
What are the key properties of 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline?
5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 629.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8S)-16-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170422072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).