[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate

C36H50F4N10O3 — CID 170704420

About [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate

[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate (PubChem CID 170704420) has the molecular formula C36H50F4N10O3 and a molecular weight of 746.86 g/mol. Its IUPAC name is [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate.

Molecular Properties

• Compound Name: [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate
• PubChem CID: 170704420
• Molecular Formula: C36H50F4N10O3
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.40
• IUPAC Name: [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate
• SMILES: Cc1cc(N)nc(N2CCC(C(C)N(C)[C@@H]3CCN(C(=O)/C=C/c4nc(C(C)C)no4)C3)=C(/N=C(\N)OC[C@@]34CCCN3C[C@H](F)C4)C2)c1C(F)(F)F
• InChI: InChI=1S/C36H50F4N10O3/c1-21(2)32-45-29(53-46-32)7-8-30(51)48-13-9-25(18-48)47(5)23(4)26-10-14-49(33-31(36(38,39)40)22(3)15-28(41)44-33)19-27(26)43-34(42)52-20-35-11-6-12-50(35)17-24(37)16-35/h7-8,15,21,23-25H,6,9-14,16-20H2,1-5H3,(H2,41,44)(H2,42,43)/b8-7+/t23?,24-,25-,35+/m1/s1
• InChIKey: ILUTZVSHCILOHV-RILHVZEMSA-N
• XLogP: 4.50
• TPSA: 155.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate?

The IUPAC name of [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate (CID 170704420) is [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate.

What is the SMILES notation for [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate?

The canonical SMILES for [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate is Cc1cc(N)nc(N2CCC(C(C)N(C)[C@@H]3CCN(C(=O)/C=C/c4nc(C(C)C)no4)C3)=C(/N=C(\N)OC[C@@]34CCCN3C[C@H](F)C4)C2)c1C(F)(F)F.

What is the InChIKey of [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate?

The InChIKey is ILUTZVSHCILOHV-RILHVZEMSA-N. The full InChI is InChI=1S/C36H50F4N10O3/c1-21(2)32-45-29(53-46-32)7-8-30(51)48-13-9-25(18-48)47(5)23(4)26-10-14-49(33-31(36(38,39)40)22(3)15-28(41)44-33)19-27(26)43-34(42)52-20-35-11-6-12-50(35)17-24(37)16-35/h7-8,15,21,23-25H,6,9-14,16-20H2,1-5H3,(H2,41,44)(H2,42,43)/b8-7+/t23?,24-,25-,35+/m1/s1.

What are the key properties of [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate?

[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate has a molecular weight of 746.86 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl N'-[1-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-[methyl-[(3R)-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]pyrrolidin-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-5-yl]carbamimidate is sourced from PubChem (CID 170704420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).