(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide

C24H24Cl2FN7O2 — CID 146310169

About (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide

(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide (PubChem CID 146310169) has the molecular formula C24H24Cl2FN7O2 and a molecular weight of 532.41 g/mol. Its IUPAC name is (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide
• PubChem CID: 146310169
• Molecular Formula: C24H24Cl2FN7O2
• Molecular Weight: 532.41 g/mol
• Exact Mass: 531.14
• IUPAC Name: (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide
• SMILES: NC(=O)[C@@H](F)c1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1
• InChI: InChI=1S/C24H24Cl2FN7O2/c25-16-6-5-14(10-17(16)26)22-30-11-18(20(27)21(28)35)34(22)19-7-8-29-24(32-19)31-15-2-1-9-33(12-15)23(36)13-3-4-13/h5-8,10-11,13,15,20H,1-4,9,12H2,(H2,28,35)(H,29,31,32)/t15?,20-/m0/s1
• InChIKey: IGUZRFGHXCGUIR-MBABXSBOSA-N
• XLogP: 3.94
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide?

The IUPAC name of (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide (CID 146310169) is (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide.

What is the SMILES notation for (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide?

The canonical SMILES for (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide is NC(=O)[C@@H](F)c1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1.

What is the InChIKey of (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide?

The InChIKey is IGUZRFGHXCGUIR-MBABXSBOSA-N. The full InChI is InChI=1S/C24H24Cl2FN7O2/c25-16-6-5-14(10-17(16)26)22-30-11-18(20(27)21(28)35)34(22)19-7-8-29-24(32-19)31-15-2-1-9-33(12-15)23(36)13-3-4-13/h5-8,10-11,13,15,20H,1-4,9,12H2,(H2,28,35)(H,29,31,32)/t15?,20-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide?

(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide has a molecular weight of 532.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide is sourced from PubChem (CID 146310169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).