N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide

C32H30ClF5N8O4 — CID 78325047

IUPACN-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide
SMILESCC(C)(CNC(=O)C(=O)Nc1ccc(F)cc1F)CNC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C32H30ClF5N8O4/c1-31(2,16-42-28(48)29(49)43-23-9-8-21(34)11-22(23)35)15-41-27(47)19-5-10-24(40-14-19)44-26-12-25(39-13-18-3-6-20(33)7-4-18)45-30(46-26)50-17-32(36,37)38/h3-12,14H,13,15-17H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H2,39,40,44,45,46)
InChIKeyQLFZZCYISKEHJA-UHFFFAOYSA-N
MW721.09 g/mol
LogP5.61
Rot. Bonds13

About N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide

N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide (PubChem CID 78325047) has the molecular formula C32H30ClF5N8O4 and a molecular weight of 721.09 g/mol. Its IUPAC name is N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide.

Molecular Properties

Compound NameN-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide
PubChem CID78325047
Molecular FormulaC32H30ClF5N8O4
Molecular Weight721.09 g/mol
Exact Mass720.20
IUPAC NameN-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide
SMILESCC(C)(CNC(=O)C(=O)Nc1ccc(F)cc1F)CNC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C32H30ClF5N8O4/c1-31(2,16-42-28(48)29(49)43-23-9-8-21(34)11-22(23)35)15-41-27(47)19-5-10-24(40-14-19)44-26-12-25(39-13-18-3-6-20(33)7-4-18)45-30(46-26)50-17-32(36,37)38/h3-12,14H,13,15-17H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H2,39,40,44,45,46)
InChIKeyQLFZZCYISKEHJA-UHFFFAOYSA-N
XLogP5.61
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.09
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide?
The IUPAC name of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide (CID 78325047) is N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide.
What is the SMILES notation for N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide?
The canonical SMILES for N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide is CC(C)(CNC(=O)C(=O)Nc1ccc(F)cc1F)CNC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide?
The InChIKey is QLFZZCYISKEHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF5N8O4/c1-31(2,16-42-28(48)29(49)43-23-9-8-21(34)11-22(23)35)15-41-27(47)19-5-10-24(40-14-19)44-26-12-25(39-13-18-3-6-20(33)7-4-18)45-30(46-26)50-17-32(36,37)38/h3-12,14H,13,15-17H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H2,39,40,44,45,46).
What are the key properties of N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide?
N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide has a molecular weight of 721.09 g/mol, XLogP of 5.61, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]-N'-(2,4-difluorophenyl)oxamide is sourced from PubChem (CID 78325047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).