ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C33H45F5N8O3 — CID 170595056

About ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170595056) has the molecular formula C33H45F5N8O3 and a molecular weight of 696.77 g/mol. Its IUPAC name is ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170595056
• Molecular Formula: C33H45F5N8O3
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.35
• IUPAC Name: ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC.COC1CCN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)OC(C)CCNCCN4)CC2)CC1F
• InChI: InChI=1S/C31H39F5N8O3.C2H6/c1-16-4-8-38-9-10-39-27-22-26(24(33)25(41-28(22)47-16)18-12-21(37)40-17(2)23(18)31(34,35)36)42-29(43-27)46-15-30(6-7-30)14-44-11-5-20(45-3)19(32)13-44;1-2/h12,16,19-20,38H,4-11,13-15H2,1-3H3,(H2,37,40)(H,39,42,43);1-2H3
• InChIKey: OBYNKDFTVNQJDP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 132.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170595056) is ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is CC.COC1CCN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)OC(C)CCNCCN4)CC2)CC1F.

What is the InChIKey of ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is OBYNKDFTVNQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5N8O3.C2H6/c1-16-4-8-38-9-10-39-27-22-26(24(33)25(41-28(22)47-16)18-12-21(37)40-17(2)23(18)31(34,35)36)42-29(43-27)46-15-30(6-7-30)14-44-11-5-20(45-3)19(32)13-44;1-2/h12,16,19-20,38H,4-11,13-15H2,1-3H3,(H2,37,40)(H,39,42,43);1-2H3.

What are the key properties of ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 696.77 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[13-fluoro-16-[[1-[(3-fluoro-4-methoxypiperidin-1-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170595056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).