N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

C27H27F4N7O — CID 175569330

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 175569330) has the molecular formula C27H27F4N7O and a molecular weight of 541.55 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 175569330
• Molecular Formula: C27H27F4N7O
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N1CCC(N(C)C)C1
• InChI: InChI=1S/C27H27F4N7O/c1-15(39)34-22-11-16(7-8-23(22)38-10-9-17(14-38)37(2)3)35-26-33-13-20(27(29,30)31)24(36-26)19-12-32-25-18(19)5-4-6-21(25)28/h4-8,11-13,17,32H,9-10,14H2,1-3H3,(H,34,39)(H,33,35,36)
• InChIKey: KMUMTTZVMYZXDU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 175569330) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N1CCC(N(C)C)C1.

What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is KMUMTTZVMYZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O/c1-15(39)34-22-11-16(7-8-23(22)38-10-9-17(14-38)37(2)3)35-26-33-13-20(27(29,30)31)24(36-26)19-12-32-25-18(19)5-4-6-21(25)28/h4-8,11-13,17,32H,9-10,14H2,1-3H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 541.55 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 175569330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).