4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C33H31F2N9O — CID 58014593

About 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58014593) has the molecular formula C33H31F2N9O and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
• PubChem CID: 58014593
• Molecular Formula: C33H31F2N9O
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.26
• IUPAC Name: 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
• SMILES: Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1-c1cnn(C(CC#N)CC2CCN(C(=O)c3ccc(F)cc3F)CC2)c1
• InChI: InChI=1S/C33H31F2N9O/c1-22-19-37-33(40-26-4-6-27(7-5-26)43-14-2-13-38-43)41-31(22)24-20-39-44(21-24)28(9-12-36)17-23-10-15-42(16-11-23)32(45)29-8-3-25(34)18-30(29)35/h2-8,13-14,18-21,23,28H,9-11,15-17H2,1H3,(H,37,40,41)
• InChIKey: LEVHOTBDKDZROG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 117.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?

The IUPAC name of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58014593) is 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?

The canonical SMILES for 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1-c1cnn(C(CC#N)CC2CCN(C(=O)c3ccc(F)cc3F)CC2)c1.

What is the InChIKey of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?

The InChIKey is LEVHOTBDKDZROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N9O/c1-22-19-37-33(40-26-4-6-27(7-5-26)43-14-2-13-38-43)41-31(22)24-20-39-44(21-24)28(9-12-36)17-23-10-15-42(16-11-23)32(45)29-8-3-25(34)18-30(29)35/h2-8,13-14,18-21,23,28H,9-11,15-17H2,1H3,(H,37,40,41).

What are the key properties of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?

4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 607.67 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58014593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).