3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline

C31H34F7N7O2 — CID 170594702

About 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline

3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170594702) has the molecular formula C31H34F7N7O2 and a molecular weight of 669.65 g/mol. Its IUPAC name is 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170594702
• Molecular Formula: C31H34F7N7O2
• Molecular Weight: 669.65 g/mol
• Exact Mass: 669.27
• IUPAC Name: 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5CC5(CC5(F)F)C6)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H34F7N7O2/c1-15-10-17(39)21(32)18(20(15)31(36,37)38)23-22(33)24-19-25(41-8-7-40-6-4-16(2)47-26(19)42-23)44-27(43-24)46-14-29-5-3-9-45(29)13-28(11-29)12-30(28,34)35/h10,16,40H,3-9,11-14,39H2,1-2H3,(H,41,43,44)/t16-,28?,29-/m0/s1
• InChIKey: USWMEWXOLHEBFU-SMHMANOBSA-N
• XLogP: 5.69
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline (CID 170594702) is 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5CC5(CC5(F)F)C6)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is USWMEWXOLHEBFU-SMHMANOBSA-N. The full InChI is InChI=1S/C31H34F7N7O2/c1-15-10-17(39)21(32)18(20(15)31(36,37)38)23-22(33)24-19-25(41-8-7-40-6-4-16(2)47-26(19)42-23)44-27(43-24)46-14-29-5-3-9-45(29)13-28(11-29)12-30(28,34)35/h10,16,40H,3-9,11-14,39H2,1-2H3,(H,41,43,44)/t16-,28?,29-/m0/s1.

What are the key properties of 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline?

3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 669.65 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S)-16-[[(8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-13-fluoro-8-methyl-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-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170594702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).