2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide

C31H33F4N5O3 — CID 167513931

About 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide

2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide (PubChem CID 167513931) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
• PubChem CID: 167513931
• Molecular Formula: C31H33F4N5O3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OC=CO2)c(C(C(=O)NC2(CF)CC2)N(C)Cc2ccccc2)n1
• InChI: InChI=1S/C31H33F4N5O3/c1-18(21-10-7-11-22(24(21)33)27(34)35)36-28-23(30-42-14-15-43-30)25(37-19(2)38-28)26(29(41)39-31(17-32)12-13-31)40(3)16-20-8-5-4-6-9-20/h4-11,14-15,18,26-27,30H,12-13,16-17H2,1-3H3,(H,39,41)(H,36,37,38)/t18-,26?/m1/s1
• InChIKey: IWSWQNMUYWSZBR-QOBPCVTDSA-N
• XLogP: 6.34
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The IUPAC name of 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide (CID 167513931) is 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide.

What is the SMILES notation for 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The canonical SMILES for 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OC=CO2)c(C(C(=O)NC2(CF)CC2)N(C)Cc2ccccc2)n1.

What is the InChIKey of 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The InChIKey is IWSWQNMUYWSZBR-QOBPCVTDSA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-18(21-10-7-11-22(24(21)33)27(34)35)36-28-23(30-42-14-15-43-30)25(37-19(2)38-28)26(29(41)39-31(17-32)12-13-31)40(3)16-20-8-5-4-6-9-20/h4-11,14-15,18,26-27,30H,12-13,16-17H2,1-3H3,(H,39,41)(H,36,37,38)/t18-,26?/m1/s1.

What are the key properties of 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide has a molecular weight of 599.63 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 167513931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).