4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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

C27H25F9N8O2 — CID 170422742

About 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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 170422742) has the molecular formula C27H25F9N8O2 and a molecular weight of 664.53 g/mol. Its IUPAC name is 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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: 170422742
• Molecular Formula: C27H25F9N8O2
• Molecular Weight: 664.53 g/mol
• Exact Mass: 664.20
• IUPAC Name: 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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: Cc1nc(N)cc(-c2nc3c4c(nc(OC[C@H]5N(C)C[C@]56CC6(F)F)nc4c2F)N2CCNC[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F
• InChI: InChI=1S/C27H25F9N8O2/c1-10-16(26(31,32)33)11(5-14(37)39-10)18-17(28)19-15-21(42-23(41-19)45-7-13-24(9-43(13)2)8-25(24,29)30)44-4-3-38-6-12(44)20(27(34,35)36)46-22(15)40-18/h5,12-13,20,38H,3-4,6-9H2,1-2H3,(H2,37,39)/t12-,13+,20+,24+/m0/s1
• InChIKey: ISJLGECLQRSEKX-WVTNRCAFSA-N
• XLogP: 3.96
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.53
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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 170422742) is 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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 Cc1nc(N)cc(-c2nc3c4c(nc(OC[C@H]5N(C)C[C@]56CC6(F)F)nc4c2F)N2CCNC[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F.

What is the InChIKey of 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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 ISJLGECLQRSEKX-WVTNRCAFSA-N. The full InChI is InChI=1S/C27H25F9N8O2/c1-10-16(26(31,32)33)11(5-14(37)39-10)18-17(28)19-15-21(42-23(41-19)45-7-13-24(9-43(13)2)8-25(24,29)30)44-4-3-38-6-12(44)20(27(34,35)36)46-22(15)40-18/h5,12-13,20,38H,3-4,6-9H2,1-2H3,(H2,37,39)/t12-,13+,20+,24+/m0/s1.

What are the key properties of 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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 664.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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 170422742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).