6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C28H31F5N8O2 — CID 174180605

About 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174180605) has the molecular formula C28H31F5N8O2 and a molecular weight of 606.60 g/mol. Its IUPAC name is 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174180605
• Molecular Formula: C28H31F5N8O2
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.25
• IUPAC Name: 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCNCC2C(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C28H31F5N8O2/c1-13-8-17(34)36-22(19(13)28(31,32)33)23-20(30)21-18-24(41-7-5-35-10-16(41)14(2)43-25(18)37-23)39-26(38-21)42-12-27-4-3-6-40(27)11-15(29)9-27/h8,14-16,35H,3-7,9-12H2,1-2H3,(H2,34,36)/t14?,15-,16?,27+/m1/s1
• InChIKey: SKYGEGGWAYRAPY-PHIALHLZSA-N
• XLogP: 3.65
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174180605) is 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCNCC2C(C)O3)c1C(F)(F)F.

What is the InChIKey of 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is SKYGEGGWAYRAPY-PHIALHLZSA-N. The full InChI is InChI=1S/C28H31F5N8O2/c1-13-8-17(34)36-22(19(13)28(31,32)33)23-20(30)21-18-24(41-7-5-35-10-16(41)14(2)43-25(18)37-23)39-26(38-21)42-12-27-4-3-6-40(27)11-15(29)9-27/h8,14-16,35H,3-7,9-12H2,1-2H3,(H2,34,36)/t14?,15-,16?,27+/m1/s1.

What are the key properties of 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 606.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174180605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).