4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H36F6N8O2 — CID 174178491

About 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174178491) has the molecular formula C32H36F6N8O2 and a molecular weight of 678.68 g/mol. Its IUPAC name is 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174178491
• Molecular Formula: C32H36F6N8O2
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.29
• IUPAC Name: 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC[C@@H]1CN2c3nc(OCC4(CN5CC6(C5)CC6(F)F)CC4)nc4c(F)c(-c5cc(N)nc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1
• InChI: InChI=1S/C32H36F6N8O2/c1-4-17-9-46-19(8-40-17)16(3)48-27-21-25(23(33)24(42-27)18-7-20(39)41-15(2)22(18)32(36,37)38)43-28(44-26(21)46)47-14-29(5-6-29)11-45-12-30(13-45)10-31(30,34)35/h7,16-17,19,40H,4-6,8-14H2,1-3H3,(H2,39,41)/t16-,17+,19-/m0/s1
• InChIKey: DJKKUMTWHYEZQW-SCTDSRPQSA-N
• XLogP: 4.97
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174178491) is 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]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-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is CC[C@@H]1CN2c3nc(OCC4(CN5CC6(C5)CC6(F)F)CC4)nc4c(F)c(-c5cc(N)nc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1.

What is the InChIKey of 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is DJKKUMTWHYEZQW-SCTDSRPQSA-N. The full InChI is InChI=1S/C32H36F6N8O2/c1-4-17-9-46-19(8-40-17)16(3)48-27-21-25(23(33)24(42-27)18-7-20(39)41-15(2)22(18)32(36,37)38)43-28(44-26(21)46)47-14-29(5-6-29)11-45-12-30(13-45)10-31(30,34)35/h7,16-17,19,40H,4-6,8-14H2,1-3H3,(H2,39,41)/t16-,17+,19-/m0/s1.

What are the key properties of 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 678.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S)-16-[[1-[(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)methyl]cyclopropyl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174178491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).