2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H39F4N7O2 — CID 155794374

About 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155794374) has the molecular formula C33H39F4N7O2 and a molecular weight of 641.71 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155794374
• Molecular Formula: C33H39F4N7O2
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.31
• IUPAC Name: 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC3(CN4CCCC4)CCCC3)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H39F4N7O2/c1-2-28(45)44-19-18-43(20-23(44)10-14-38)30-24-11-17-42(27-9-7-8-25(34)29(27)33(35,36)37)21-26(24)39-31(40-30)46-32(12-3-4-13-32)22-41-15-5-6-16-41/h2,7-9,23H,1,3-6,10-13,15-22H2/t23-/m0/s1
• InChIKey: LRECBSQXJGHXFX-QHCPKHFHSA-N
• XLogP: 5.10
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
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-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155794374) is 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC3(CN4CCCC4)CCCC3)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is LRECBSQXJGHXFX-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39F4N7O2/c1-2-28(45)44-19-18-43(20-23(44)10-14-38)30-24-11-17-42(27-9-7-8-25(34)29(27)33(35,36)37)21-26(24)39-31(40-30)46-32(12-3-4-13-32)22-41-15-5-6-16-41/h2,7-9,23H,1,3-6,10-13,15-22H2/t23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 641.71 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(pyrrolidin-1-ylmethyl)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155794374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).