[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C30H39F2N7O2 — CID 154470155

About [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 154470155) has the molecular formula C30H39F2N7O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 154470155
• Molecular Formula: C30H39F2N7O2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CCC(CCCc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)C2)CC1
• InChI: InChI=1S/C30H39F2N7O2/c1-36-12-10-22(11-13-36)30(40)38-14-9-21(20-38)5-4-8-25-34-26(37-15-17-41-18-16-37)19-27(35-25)39-24-7-3-2-6-23(24)33-29(39)28(31)32/h2-3,6-7,19,21-22,28H,4-5,8-18,20H2,1H3
• InChIKey: FJWQCDJCGLMWII-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The IUPAC name of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 154470155) is [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC(CCCc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)C2)CC1.

What is the InChIKey of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is FJWQCDJCGLMWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O2/c1-36-12-10-22(11-13-36)30(40)38-14-9-21(20-38)5-4-8-25-34-26(37-15-17-41-18-16-37)19-27(35-25)39-24-7-3-2-6-23(24)33-29(39)28(31)32/h2-3,6-7,19,21-22,28H,4-5,8-18,20H2,1H3.

What are the key properties of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 567.69 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 154470155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).