N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide

C30H32F3N11O2 — CID 174201831

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 174201831) has the molecular formula C30H32F3N11O2 and a molecular weight of 635.66 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 174201831
• Molecular Formula: C30H32F3N11O2
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ccnc(NCC(F)(F)F)n4)C3)cccc12
• InChI: InChI=1S/C30H32F3N11O2/c1-17-12-36-29(39-23-11-18(2)43(3)42-23)41-26(17)21-13-35-27-20(21)5-4-6-22(27)38-24(45)15-44-10-8-19(14-44)46-25-7-9-34-28(40-25)37-16-30(31,32)33/h4-7,9,11-13,19,35H,8,10,14-16H2,1-3H3,(H,38,45)(H,34,37,40)(H,36,39,41,42)
• InChIKey: IEJYPUHMCLEVGR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 150.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 174201831) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ccnc(NCC(F)(F)F)n4)C3)cccc12.

What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is IEJYPUHMCLEVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N11O2/c1-17-12-36-29(39-23-11-18(2)43(3)42-23)41-26(17)21-13-35-27-20(21)5-4-6-22(27)38-24(45)15-44-10-8-19(14-44)46-25-7-9-34-28(40-25)37-16-30(31,32)33/h4-7,9,11-13,19,35H,8,10,14-16H2,1-3H3,(H,38,45)(H,34,37,40)(H,36,39,41,42).

What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 635.66 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 174201831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).