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

C31H37F5N8O2 — CID 174178520

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

4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174178520) has the molecular formula C31H37F5N8O2 and a molecular weight of 648.68 g/mol. Its IUPAC name is 4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174178520
• Molecular Formula: C31H37F5N8O2
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.30
• IUPAC Name: 4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC[C@@H]1CN2c3nc(OCC4(CN5CC[C@H](F)C5)CC4)nc4c(F)c(-c5cc(N)nc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1
• InChI: InChI=1S/C31H37F5N8O2/c1-4-18-12-44-20(10-38-18)16(3)46-28-22-26(24(33)25(40-28)19-9-21(37)39-15(2)23(19)31(34,35)36)41-29(42-27(22)44)45-14-30(6-7-30)13-43-8-5-17(32)11-43/h9,16-18,20,38H,4-8,10-14H2,1-3H3,(H2,37,39)/t16-,17-,18+,20-/m0/s1
• InChIKey: MXLWXYBHCFNEGL-GNBUJSLZSA-N
• XLogP: 4.68
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174178520) is 4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is CC[C@@H]1CN2c3nc(OCC4(CN5CC[C@H](F)C5)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)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is MXLWXYBHCFNEGL-GNBUJSLZSA-N. The full InChI is InChI=1S/C31H37F5N8O2/c1-4-18-12-44-20(10-38-18)16(3)46-28-22-26(24(33)25(40-28)19-9-21(37)39-15(2)23(19)31(34,35)36)41-29(42-27(22)44)45-14-30(6-7-30)13-43-8-5-17(32)11-43/h9,16-18,20,38H,4-8,10-14H2,1-3H3,(H2,37,39)/t16-,17-,18+,20-/m0/s1.

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

4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 648.68 g/mol, XLogP of 4.68, 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)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174178520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).