2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C35H31F3N8O2S2 — CID 170618988

About 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170618988) has the molecular formula C35H31F3N8O2S2 and a molecular weight of 716.82 g/mol. Its IUPAC name is 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170618988
• Molecular Formula: C35H31F3N8O2S2
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.20
• IUPAC Name: 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CCC1CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4csc5ccccc45)ncc23)CCN1C(=O)/C(F)=C/c1nccs1
• InChI: InChI=1S/C35H31F3N8O2S2/c36-21-15-35(7-3-10-45(35)17-21)20-48-34-42-31-24(16-41-30(29(31)38)25-19-50-27-5-2-1-4-23(25)27)32(43-34)44-11-12-46(22(18-44)6-8-39)33(47)26(37)14-28-40-9-13-49-28/h1-2,4-5,9,13-14,16,19,21-22H,3,6-7,10-12,15,17-18,20H2/b26-14-/t21?,22?,35-/m0/s1
• InChIKey: SXXFKBWFEIREDM-NJTQDRFASA-N
• XLogP: 6.40
• TPSA: 111.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	6.40
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-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170618988) is 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is N#CCC1CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4csc5ccccc45)ncc23)CCN1C(=O)/C(F)=C/c1nccs1.

What is the InChIKey of 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is SXXFKBWFEIREDM-NJTQDRFASA-N. The full InChI is InChI=1S/C35H31F3N8O2S2/c36-21-15-35(7-3-10-45(35)17-21)20-48-34-42-31-24(16-41-30(29(31)38)25-19-50-27-5-2-1-4-23(25)27)32(43-34)44-11-12-46(22(18-44)6-8-39)33(47)26(37)14-28-40-9-13-49-28/h1-2,4-5,9,13-14,16,19,21-22H,3,6-7,10-12,15,17-18,20H2/b26-14-/t21?,22?,35-/m0/s1.

What are the key properties of 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 716.82 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170618988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).