4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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

C33H40F4N8O3 — CID 174178503

About 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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 174178503) has the molecular formula C33H40F4N8O3 and a molecular weight of 672.73 g/mol. Its IUPAC name is 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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: 174178503
• Molecular Formula: C33H40F4N8O3
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.32
• IUPAC Name: 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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(CN5CC6CCOC6C5)CC4)nc4c(F)c(-c5cc(N)nc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1
• InChI: InChI=1S/C33H40F4N8O3/c1-4-19-12-45-21(10-39-19)17(3)48-30-24-28(26(34)27(41-30)20-9-23(38)40-16(2)25(20)33(35,36)37)42-31(43-29(24)45)47-15-32(6-7-32)14-44-11-18-5-8-46-22(18)13-44/h9,17-19,21-22,39H,4-8,10-15H2,1-3H3,(H2,38,40)/t17-,18?,19+,21-,22?/m0/s1
• InChIKey: XXAQNJUKBUBHDT-PYCHVUICSA-N
• XLogP: 4.35
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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 174178503) is 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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(CN5CC6CCOC6C5)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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 XXAQNJUKBUBHDT-PYCHVUICSA-N. The full InChI is InChI=1S/C33H40F4N8O3/c1-4-19-12-45-21(10-39-19)17(3)48-30-24-28(26(34)27(41-30)20-9-23(38)40-16(2)25(20)33(35,36)37)42-31(43-29(24)45)47-15-32(6-7-32)14-44-11-18-5-8-46-22(18)13-44/h9,17-19,21-22,39H,4-8,10-15H2,1-3H3,(H2,38,40)/t17-,18?,19+,21-,22?/m0/s1.

What are the key properties of 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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 672.73 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S)-16-[[1-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)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 174178503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).