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

C31H39F5N8O3 — CID 170595057

About 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

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 170595057) has the molecular formula C31H39F5N8O3 and a molecular weight of 666.70 g/mol. Its IUPAC name is 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: 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: 170595057
• Molecular Formula: C31H39F5N8O3
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.31
• IUPAC Name: 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: COC1CCN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)OC(C)CCNCCN4)CC2)CC1F
• InChI: InChI=1S/C31H39F5N8O3/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/h12,16,19-20,38H,4-11,13-15H2,1-3H3,(H2,37,40)(H,39,42,43)
• InChIKey: FIJDYJJSXVTEPT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 132.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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 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 170595057) is 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 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 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 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 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 FIJDYJJSXVTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5N8O3/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/h12,16,19-20,38H,4-11,13-15H2,1-3H3,(H2,37,40)(H,39,42,43).

What are the key properties of 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?

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 666.70 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 170595057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).