N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C27H27ClF4N8O2 — CID 166973248

About N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 166973248) has the molecular formula C27H27ClF4N8O2 and a molecular weight of 607.01 g/mol. Its IUPAC name is N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• PubChem CID: 166973248
• Molecular Formula: C27H27ClF4N8O2
• Molecular Weight: 607.01 g/mol
• Exact Mass: 606.19
• IUPAC Name: N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4cc(F)c(Cl)cc43)n2)c(OCC(F)(F)F)nc1N1CCCC1
• InChI: InChI=1S/C27H27ClF4N8O2/c1-4-21(41)35-18-11-19(23(42-13-27(30,31)32)37-22(18)39-7-5-6-8-39)36-24-33-14-34-25(38-24)40-12-26(2,3)15-9-17(29)16(28)10-20(15)40/h4,9-11,14H,1,5-8,12-13H2,2-3H3,(H,35,41)(H,33,34,36,38)
• InChIKey: FEDBAZZMDYMKMH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 166973248) is N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4cc(F)c(Cl)cc43)n2)c(OCC(F)(F)F)nc1N1CCCC1.

What is the InChIKey of N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The InChIKey is FEDBAZZMDYMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF4N8O2/c1-4-21(41)35-18-11-19(23(42-13-27(30,31)32)37-22(18)39-7-5-6-8-39)36-24-33-14-34-25(38-24)40-12-26(2,3)15-9-17(29)16(28)10-20(15)40/h4,9-11,14H,1,5-8,12-13H2,2-3H3,(H,35,41)(H,33,34,36,38).

What are the key properties of N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 607.01 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyrrolidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 166973248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).