[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate

C27H20F7N7O3 — CID 170549875

IUPAC[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
SMILESC=CC(=O)N(OC(=O)C(F)(F)F)c1ccc(F)c(Nc2nc(Nc3cn(C)nc3C)ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H20F7N7O3/c1-4-22(42)41(44-24(43)27(32,33)34)17-9-10-19(28)20(11-17)36-23-18(15-5-7-16(8-6-15)26(29,30)31)12-35-25(38-23)37-21-13-40(3)39-14(21)2/h4-13H,1H2,2-3H3,(H2,35,36,37,38)
InChIKeyZYAQBVHWWIIGQE-UHFFFAOYSA-N
MW623.49 g/mol
LogP6.37
Rot. Bonds7

About [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate

[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate (PubChem CID 170549875) has the molecular formula C27H20F7N7O3 and a molecular weight of 623.49 g/mol. Its IUPAC name is [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
PubChem CID170549875
Molecular FormulaC27H20F7N7O3
Molecular Weight623.49 g/mol
Exact Mass623.15
IUPAC Name[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
SMILESC=CC(=O)N(OC(=O)C(F)(F)F)c1ccc(F)c(Nc2nc(Nc3cn(C)nc3C)ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H20F7N7O3/c1-4-22(42)41(44-24(43)27(32,33)34)17-9-10-19(28)20(11-17)36-23-18(15-5-7-16(8-6-15)26(29,30)31)12-35-25(38-23)37-21-13-40(3)39-14(21)2/h4-13H,1H2,2-3H3,(H2,35,36,37,38)
InChIKeyZYAQBVHWWIIGQE-UHFFFAOYSA-N
XLogP6.37
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.49
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate (CID 170549875) is [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate is C=CC(=O)N(OC(=O)C(F)(F)F)c1ccc(F)c(Nc2nc(Nc3cn(C)nc3C)ncc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?
The InChIKey is ZYAQBVHWWIIGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F7N7O3/c1-4-22(42)41(44-24(43)27(32,33)34)17-9-10-19(28)20(11-17)36-23-18(15-5-7-16(8-6-15)26(29,30)31)12-35-25(38-23)37-21-13-40(3)39-14(21)2/h4-13H,1H2,2-3H3,(H2,35,36,37,38).
What are the key properties of [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate?
[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate has a molecular weight of 623.49 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170549875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).