1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C26H26F3N5OSi — CID 164918154

About 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918154) has the molecular formula C26H26F3N5OSi and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918154
• Molecular Formula: C26H26F3N5OSi
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: COc1nc2nc(C#C[Si](C)(C)C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1(C#N)CC1
• InChI: InChI=1S/C26H26F3N5OSi/c1-15(16-7-6-8-17(21(16)27)22(28)29)31-23-18-13-19(26(14-30)10-11-26)25(35-2)34-24(18)33-20(32-23)9-12-36(3,4)5/h6-8,13,15,22H,10-11H2,1-5H3,(H,31,32,33,34)/t15-/m1/s1
• InChIKey: LBQQQTDIMPSUKB-OAHLLOKOSA-N
• XLogP: 6.07
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918154) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2nc(C#C[Si](C)(C)C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1(C#N)CC1.

What is the InChIKey of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is LBQQQTDIMPSUKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26F3N5OSi/c1-15(16-7-6-8-17(21(16)27)22(28)29)31-23-18-13-19(26(14-30)10-11-26)25(35-2)34-24(18)33-20(32-23)9-12-36(3,4)5/h6-8,13,15,22H,10-11H2,1-5H3,(H,31,32,33,34)/t15-/m1/s1.

What are the key properties of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).