(E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one

C37H48F4N10O3 — CID 169127994

About (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one

(E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one (PubChem CID 169127994) has the molecular formula C37H48F4N10O3 and a molecular weight of 756.85 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
• PubChem CID: 169127994
• Molecular Formula: C37H48F4N10O3
• Molecular Weight: 756.85 g/mol
• Exact Mass: 756.38
• IUPAC Name: (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
• SMILES: Cc1cc(N)nc(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN(C(=O)/C=C/c5nc(C(C)C)no5)[C@@H](CN)C4)c3CC2C)c1C(F)(F)F
• InChI: InChI=1S/C37H48F4N10O3/c1-20(2)33-46-29(54-48-33)6-7-30(52)51-11-10-49(18-24(51)16-42)34-26-12-21(3)25(32-31(37(39,40)41)22(4)13-28(43)45-32)14-27(26)44-35(47-34)53-19-36-8-5-9-50(36)17-23(38)15-36/h6-7,13,20-21,23-25H,5,8-12,14-19,42H2,1-4H3,(H2,43,45)/b7-6+/t21?,23-,24+,25?,36+/m1/s1
• InChIKey: HDTWLVLPLZKNSX-MBMIXPDTSA-N
• XLogP: 4.45
• TPSA: 165.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.85
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one (CID 169127994) is (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one is Cc1cc(N)nc(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN(C(=O)/C=C/c5nc(C(C)C)no5)[C@@H](CN)C4)c3CC2C)c1C(F)(F)F.

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

The InChIKey is HDTWLVLPLZKNSX-MBMIXPDTSA-N. The full InChI is InChI=1S/C37H48F4N10O3/c1-20(2)33-46-29(54-48-33)6-7-30(52)51-11-10-49(18-24(51)16-42)34-26-12-21(3)25(32-31(37(39,40)41)22(4)13-28(43)45-32)14-27(26)44-35(47-34)53-19-36-8-5-9-50(36)17-23(38)15-36/h6-7,13,20-21,23-25H,5,8-12,14-19,42H2,1-4H3,(H2,43,45)/b7-6+/t21?,23-,24+,25?,36+/m1/s1.

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

(E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one has a molecular weight of 756.85 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S)-2-(aminomethyl)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 169127994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).