2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline

C30H35F6N7O2 — CID 170594406

About 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline

2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline (PubChem CID 170594406) has the molecular formula C30H35F6N7O2 and a molecular weight of 639.65 g/mol. Its IUPAC name is 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

• Compound Name: 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline
• PubChem CID: 170594406
• Molecular Formula: C30H35F6N7O2
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.28
• IUPAC Name: 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline
• SMILES: Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)NCCNCC[C@H](C)O3)c1CC(F)(F)F
• InChI: InChI=1S/C30H35F6N7O2/c1-15-10-19(37)22(32)20(18(15)12-30(34,35)36)24-23(33)25-21-26(39-8-7-38-6-4-16(2)45-27(21)40-24)42-28(41-25)44-14-29-5-3-9-43(29)13-17(31)11-29/h10,16-17,38H,3-9,11-14,37H2,1-2H3,(H,39,41,42)/t16-,17+,29-/m0/s1
• InChIKey: KTLRFMRHKYYCJY-KRQILSMLSA-N
• XLogP: 5.09
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	5.09
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 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline?

The IUPAC name of 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline (CID 170594406) is 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline.

What is the SMILES notation for 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline?

The canonical SMILES for 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline is Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)NCCNCC[C@H](C)O3)c1CC(F)(F)F.

What is the InChIKey of 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline?

The InChIKey is KTLRFMRHKYYCJY-KRQILSMLSA-N. The full InChI is InChI=1S/C30H35F6N7O2/c1-15-10-19(37)22(32)20(18(15)12-30(34,35)36)24-23(33)25-21-26(39-8-7-38-6-4-16(2)45-27(21)40-24)42-28(41-25)44-14-29-5-3-9-43(29)13-17(31)11-29/h10,16-17,38H,3-9,11-14,37H2,1-2H3,(H,39,41,42)/t16-,17+,29-/m0/s1.

What are the key properties of 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline?

2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline has a molecular weight of 639.65 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methyl-4-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 170594406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).