2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate

C65H56F7N9O6 — CID 158224543

About 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate

2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate (PubChem CID 158224543) has the molecular formula C65H56F7N9O6 and a molecular weight of 1192.21 g/mol. Its IUPAC name is 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate
• PubChem CID: 158224543
• Molecular Formula: C65H56F7N9O6
• Molecular Weight: 1192.21 g/mol
• Exact Mass: 1191.42
• IUPAC Name: 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate
• SMILES: CC(C)(C(N)=O)c1cccc(C(=O)Cc2ccc(F)c(Cc3ncccc3-c3ncnc4c3C=CC4)c2F)c1.COCn1ccc2c(-c3cccnc3Cc3c(F)ccc(CC(=O)c4cccc(C(C)(C)C#N)c4)c3F)ncnc21.O.O=CC(F)(F)F
• InChI: InChI=1S/C32H27F2N5O2.C31H26F2N4O2.C2HF3O.H2O/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;1-31(2,30(34)39)20-7-3-6-18(14-20)27(38)15-19-11-12-24(32)23(28(19)33)16-26-22(9-5-13-35-26)29-21-8-4-10-25(21)36-17-37-29;3-2(4,5)1-6;/h4-14,18H,15-16,19H2,1-3H3;3-9,11-14,17H,10,15-16H2,1-2H3,(H2,34,39);1H;1H2
• InChIKey: CGZHRPNFWKLARV-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 241.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.21
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate?

The IUPAC name of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate (CID 158224543) is 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate.

What is the SMILES notation for 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate?

The canonical SMILES for 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate is CC(C)(C(N)=O)c1cccc(C(=O)Cc2ccc(F)c(Cc3ncccc3-c3ncnc4c3C=CC4)c2F)c1.COCn1ccc2c(-c3cccnc3Cc3c(F)ccc(CC(=O)c4cccc(C(C)(C)C#N)c4)c3F)ncnc21.O.O=CC(F)(F)F.

What is the InChIKey of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate?

The InChIKey is CGZHRPNFWKLARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O2.C31H26F2N4O2.C2HF3O.H2O/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;1-31(2,30(34)39)20-7-3-6-18(14-20)27(38)15-19-11-12-24(32)23(28(19)33)16-26-22(9-5-13-35-26)29-21-8-4-10-25(21)36-17-37-29;3-2(4,5)1-6;/h4-14,18H,15-16,19H2,1-3H3;3-9,11-14,17H,10,15-16H2,1-2H3,(H2,34,39);1H;1H2.

What are the key properties of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate?

2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate has a molecular weight of 1192.21 g/mol, XLogP of 11.28, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;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;2,2,2-trifluoroacetaldehyde;hydrate is sourced from PubChem (CID 158224543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).