5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C29H35F6N7O2 — CID 170421977

About 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170421977) has the molecular formula C29H35F6N7O2 and a molecular weight of 627.63 g/mol. Its IUPAC name is 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170421977
• Molecular Formula: C29H35F6N7O2
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.28
• IUPAC Name: 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: CCC1CNCC[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(c23)N1
• InChI: InChI=1S/C29H35F6N7O2/c1-5-16-10-37-7-6-13(2)44-27-20-25(40-28(41-26(20)38-16)43-12-17-8-15(30)11-42(17)4)23(32)24(39-27)18-9-19(36)22(31)14(3)21(18)29(33,34)35/h9,13,15-17,37H,5-8,10-12,36H2,1-4H3,(H,38,40,41)/t13-,15+,16?,17-/m0/s1
• InChIKey: RCRPJGBYEISTDQ-YZKFAUGJSA-N
• XLogP: 5.25
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	5.25
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 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 170421977) is 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is CCC1CNCC[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(c23)N1.

What is the InChIKey of 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is RCRPJGBYEISTDQ-YZKFAUGJSA-N. The full InChI is InChI=1S/C29H35F6N7O2/c1-5-16-10-37-7-6-13(2)44-27-20-25(40-28(41-26(20)38-16)43-12-17-8-15(30)11-42(17)4)23(32)24(39-27)18-9-19(36)22(31)14(3)21(18)29(33,34)35/h9,13,15-17,37H,5-8,10-12,36H2,1-4H3,(H,38,40,41)/t13-,15+,16?,17-/m0/s1.

What are the key properties of 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 627.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170421977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).