2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C36H43F2N9O3 — CID 170195065

About 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170195065) has the molecular formula C36H43F2N9O3 and a molecular weight of 687.80 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170195065
• Molecular Formula: C36H43F2N9O3
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.35
• IUPAC Name: 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CC(C)c1noc(/C=C/C(=O)N2CCN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3ccccc3C(F)F)C4)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C36H43F2N9O3/c1-24(2)33-41-30(50-43-33)9-10-31(48)47-20-19-45(21-25(47)11-15-39)34-26-12-18-44(29-8-4-3-7-27(29)32(37)38)22-28(26)40-35(42-34)49-23-36-13-5-16-46(36)17-6-14-36/h3-4,7-10,24-25,32H,5-6,11-14,16-23H2,1-2H3/b10-9+/t25-/m0/s1
• InChIKey: WEZLAJZJZMWGBR-ZUCPIXAKSA-N
• XLogP: 5.13
• TPSA: 127.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
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 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170195065) is 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is CC(C)c1noc(/C=C/C(=O)N2CCN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3ccccc3C(F)F)C4)C[C@@H]2CC#N)n1.

What is the InChIKey of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WEZLAJZJZMWGBR-ZUCPIXAKSA-N. The full InChI is InChI=1S/C36H43F2N9O3/c1-24(2)33-41-30(50-43-33)9-10-31(48)47-20-19-45(21-25(47)11-15-39)34-26-12-18-44(29-8-4-3-7-27(29)32(37)38)22-28(26)40-35(42-34)49-23-36-13-5-16-46(36)17-6-14-36/h3-4,7-10,24-25,32H,5-6,11-14,16-23H2,1-2H3/b10-9+/t25-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 687.80 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170195065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).