(E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one

C35H44F3N9O3 — CID 170704380

About (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one

(E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one (PubChem CID 170704380) has the molecular formula C35H44F3N9O3 and a molecular weight of 695.79 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
• PubChem CID: 170704380
• Molecular Formula: C35H44F3N9O3
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.35
• IUPAC Name: (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
• SMILES: Cc1noc(/C=C/C(=O)N2CC[C@@H](N(C)c3nc(OCC45CCCN4CCC5)nc4c3C[C@H](C)[C@@H](c3nc(N)cc(C)c3C(F)(F)F)C4)C2)n1
• InChI: InChI=1S/C35H44F3N9O3/c1-20-15-25-26(17-24(20)31-30(35(36,37)38)21(2)16-27(39)42-31)41-33(49-19-34-10-5-12-47(34)13-6-11-34)43-32(25)45(4)23-9-14-46(18-23)29(48)8-7-28-40-22(3)44-50-28/h7-8,16,20,23-24H,5-6,9-15,17-19H2,1-4H3,(H2,39,42)/b8-7+/t20-,23+,24-/m0/s1
• InChIKey: DQTRQEYUSZMOAS-YMSVYSPTSA-N
• XLogP: 4.75
• TPSA: 139.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one (CID 170704380) is (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one is Cc1noc(/C=C/C(=O)N2CC[C@@H](N(C)c3nc(OCC45CCCN4CCC5)nc4c3C[C@H](C)[C@@H](c3nc(N)cc(C)c3C(F)(F)F)C4)C2)n1.

What is the InChIKey of (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

The InChIKey is DQTRQEYUSZMOAS-YMSVYSPTSA-N. The full InChI is InChI=1S/C35H44F3N9O3/c1-20-15-25-26(17-24(20)31-30(35(36,37)38)21(2)16-27(39)42-31)41-33(49-19-34-10-5-12-47(34)13-6-11-34)43-32(25)45(4)23-9-14-46(18-23)29(48)8-7-28-40-22(3)44-50-28/h7-8,16,20,23-24H,5-6,9-15,17-19H2,1-4H3,(H2,39,42)/b8-7+/t20-,23+,24-/m0/s1.

What are the key properties of (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

(E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one has a molecular weight of 695.79 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 170704380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).