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

C32H36F7N7O2 — CID 170422276

IUPAC5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
SMILESCC[C@]12CNCCN1c1nc(OC[C@@]34CCCN3[C@H](C(F)F)CC4)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c13)O[C@H]2C
InChIInChI=1S/C32H36F7N7O2/c1-4-31-13-41-9-11-46(31)27-20-25(43-29(44-27)47-14-30-7-5-10-45(30)19(6-8-30)26(35)36)23(34)24(42-28(20)48-16(31)3)17-12-18(40)22(33)15(2)21(17)32(37,38)39/h12,16,19,26,41H,4-11,13-14,40H2,1-3H3/t16-,19-,30-,31+/m0/s1
InChIKeyXGQUNKDYXQUDFI-RHDBRJBXSA-N
MW683.67 g/mol
LogP5.86
Rot. Bonds6

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

5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170422276) has the molecular formula C32H36F7N7O2 and a molecular weight of 683.67 g/mol. Its IUPAC name is 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
PubChem CID170422276
Molecular FormulaC32H36F7N7O2
Molecular Weight683.67 g/mol
Exact Mass683.28
IUPAC Name5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
SMILESCC[C@]12CNCCN1c1nc(OC[C@@]34CCCN3[C@H](C(F)F)CC4)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c13)O[C@H]2C
InChIInChI=1S/C32H36F7N7O2/c1-4-31-13-41-9-11-46(31)27-20-25(43-29(44-27)47-14-30-7-5-10-45(30)19(6-8-30)26(35)36)23(34)24(42-28(20)48-16(31)3)17-12-18(40)22(33)15(2)21(17)32(37,38)39/h12,16,19,26,41H,4-11,13-14,40H2,1-3H3/t16-,19-,30-,31+/m0/s1
InChIKeyXGQUNKDYXQUDFI-RHDBRJBXSA-N
XLogP5.86
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 170422276) is 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is CC[C@]12CNCCN1c1nc(OC[C@@]34CCCN3[C@H](C(F)F)CC4)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c13)O[C@H]2C.
What is the InChIKey of 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is XGQUNKDYXQUDFI-RHDBRJBXSA-N. The full InChI is InChI=1S/C32H36F7N7O2/c1-4-31-13-41-9-11-46(31)27-20-25(43-29(44-27)47-14-30-7-5-10-45(30)19(6-8-30)26(35)36)23(34)24(42-28(20)48-16(31)3)17-12-18(40)22(33)15(2)21(17)32(37,38)39/h12,16,19,26,41H,4-11,13-14,40H2,1-3H3/t16-,19-,30-,31+/m0/s1.
What are the key properties of 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 683.67 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,8S)-16-[[(3S,8S)-3-(difluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170422276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).