2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H31F7N8O2S — CID 170618901

About 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170618901) has the molecular formula C34H31F7N8O2S and a molecular weight of 748.73 g/mol. Its IUPAC name is 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170618901
• Molecular Formula: C34H31F7N8O2S
• Molecular Weight: 748.73 g/mol
• Exact Mass: 748.22
• IUPAC Name: 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCN(C(=O)/C(F)=C/c3nccs3)C(CC#N)C2)c2cnc(-c3cc(F)ccc3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H19F6N7O2S.C7H12FN/c1-42-26-37-23-17(12-36-22(21(23)30)16-10-14(28)2-3-18(16)27(31,32)33)24(38-26)39-7-8-40(15(13-39)4-5-34)25(41)19(29)11-20-35-6-9-43-20;8-6-4-7-2-1-3-9(7)5-6/h2-3,6,9-12,15H,4,7-8,13H2,1H3;6-7H,1-5H2/b19-11-
• InChIKey: BCPXBJXHINDZNE-XHFAFUTOSA-N
• XLogP: 6.59
• TPSA: 111.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.73
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170618901) is 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCN(C(=O)/C(F)=C/c3nccs3)C(CC#N)C2)c2cnc(-c3cc(F)ccc3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is BCPXBJXHINDZNE-XHFAFUTOSA-N. The full InChI is InChI=1S/C27H19F6N7O2S.C7H12FN/c1-42-26-37-23-17(12-36-22(21(23)30)16-10-14(28)2-3-18(16)27(31,32)33)24(38-26)39-7-8-40(15(13-39)4-5-34)25(41)19(29)11-20-35-6-9-43-20;8-6-4-7-2-1-3-9(7)5-6/h2-3,6,9-12,15H,4,7-8,13H2,1H3;6-7H,1-5H2/b19-11-;.

What are the key properties of 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 748.73 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170618901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).