2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H38ClF5N8O2 — CID 166819291

About 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166819291) has the molecular formula C35H38ClF5N8O2 and a molecular weight of 733.19 g/mol. Its IUPAC name is 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166819291
• Molecular Formula: C35H38ClF5N8O2
• Molecular Weight: 733.19 g/mol
• Exact Mass: 732.27
• IUPAC Name: 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCCC3CC[C@H](F)C4)nc3c2CCCN3C(c2c(Cl)c(F)cc3[nH]ncc23)C(F)(F)F)C[C@@H]1CC#N
• InChI: InChI=1S/C35H38ClF5N8O2/c1-2-27(50)48-14-13-47(18-22(48)9-11-42)31-23-6-4-12-49(30(35(39,40)41)28-24-17-43-46-26(24)15-25(38)29(28)36)32(23)45-33(44-31)51-19-34-10-3-5-20(34)7-8-21(37)16-34/h2,15,17,20-22,30H,1,3-10,12-14,16,18-19H2,(H,43,46)/t20?,21-,22-,30?,34?/m0/s1
• InChIKey: UKPKDBSSDXZPRX-QOSNVUQISA-N
• XLogP: 7.01
• TPSA: 114.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.19
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166819291) is 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC34CCCC3CC[C@H](F)C4)nc3c2CCCN3C(c2c(Cl)c(F)cc3[nH]ncc23)C(F)(F)F)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is UKPKDBSSDXZPRX-QOSNVUQISA-N. The full InChI is InChI=1S/C35H38ClF5N8O2/c1-2-27(50)48-14-13-47(18-22(48)9-11-42)31-23-6-4-12-49(30(35(39,40)41)28-24-17-43-46-26(24)15-25(38)29(28)36)32(23)45-33(44-31)51-19-34-10-3-5-20(34)7-8-21(37)16-34/h2,15,17,20-22,30H,1,3-10,12-14,16,18-19H2,(H,43,46)/t20?,21-,22-,30?,34?/m0/s1.

What are the key properties of 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 733.19 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).