lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane

C68H67F5LiN11O5S — CID 158889794

About lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane

lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane (PubChem CID 158889794) has the molecular formula C68H67F5LiN11O5S and a molecular weight of 1253.36 g/mol. Its IUPAC name is lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane.

Molecular Properties

• Compound Name: lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane
• PubChem CID: 158889794
• Molecular Formula: C68H67F5LiN11O5S
• Molecular Weight: 1253.36 g/mol
• Exact Mass: 1252.52
• IUPAC Name: lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane
• SMILES: C1CCOC1.CC(C)(C#N)c1cccc(C(=O)Cc2ccc(F)c(N)c2F)c1.COCn1ccc2c(-c3cccnc3Cc3c(F)ccc(CC(=O)c4cccc(C(C)(C)C#N)c4)c3F)ncnc21.COCn1ccc2c(-c3cccnc3F)ncnc21.[2H]CS.[H-].[Li+]
• InChI: InChI=1S/C32H27F2N5O2.C18H16F2N2O.C13H11FN4O.C4H8O.CH4S.Li.H/c1-32(2,17-35)22-7-4-6-20(14-22)28(40)15-21-9-10-26(33)25(29(21)34)16-27-23(8-5-12-36-27)30-24-11-13-39(19-41-3)31(24)38-18-37-30;1-18(2,10-21)13-5-3-4-11(8-13)15(23)9-12-6-7-14(19)17(22)16(12)20;1-19-8-18-6-4-10-11(16-7-17-13(10)18)9-3-2-5-15-12(9)14;1-2-4-5-3-1;1-2;;/h4-14,18H,15-16,19H2,1-3H3;3-8H,9,22H2,1-2H3;2-7H,8H2,1H3;1-4H2;2H,1H3;;/q;;;;;+1;-1/i;;;;1D
• InChIKey: CNENISQZSXBPRO-VOEPQHRLSA-N
• XLogP: 10.66
• TPSA: 222.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.36
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane?

The IUPAC name of lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane (CID 158889794) is lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane.

What is the SMILES notation for lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane?

The canonical SMILES for lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane is C1CCOC1.CC(C)(C#N)c1cccc(C(=O)Cc2ccc(F)c(N)c2F)c1.COCn1ccc2c(-c3cccnc3Cc3c(F)ccc(CC(=O)c4cccc(C(C)(C)C#N)c4)c3F)ncnc21.COCn1ccc2c(-c3cccnc3F)ncnc21.[2H]CS.[H-].[Li+].

What is the InChIKey of lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane?

The InChIKey is CNENISQZSXBPRO-VOEPQHRLSA-N. The full InChI is InChI=1S/C32H27F2N5O2.C18H16F2N2O.C13H11FN4O.C4H8O.CH4S.Li.H/c1-32(2,17-35)22-7-4-6-20(14-22)28(40)15-21-9-10-26(33)25(29(21)34)16-27-23(8-5-12-36-27)30-24-11-13-39(19-41-3)31(24)38-18-37-30;1-18(2,10-21)13-5-3-4-11(8-13)15(23)9-12-6-7-14(19)17(22)16(12)20;1-19-8-18-6-4-10-11(16-7-17-13(10)18)9-3-2-5-15-12(9)14;1-2-4-5-3-1;1-2;;/h4-14,18H,15-16,19H2,1-3H3;3-8H,9,22H2,1-2H3;2-7H,8H2,1H3;1-4H2;2H,1H3;;/q;;;;;+1;-1/i;;;;1D;;.

What are the key properties of lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane?

lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane has a molecular weight of 1253.36 g/mol, XLogP of 10.66, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane is sourced from PubChem (CID 158889794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).