N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide

C25H23ClF4N6O2 — CID 118973647

IUPACN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F
InChIInChI=1S/C25H23ClF4N6O2/c1-3-21(37)36(2)20-13-17(9-10-19(20)27)34-24-33-14-18(26)22(35-24)31-11-4-12-32-23(38)15-5-7-16(8-6-15)25(28,29)30/h3,5-10,13-14H,1,4,11-12H2,2H3,(H,32,38)(H2,31,33,34,35)
InChIKeyHKHLIDXILYDLFH-UHFFFAOYSA-N
MW550.94 g/mol
LogP5.41
Rot. Bonds10

About N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide

N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide (PubChem CID 118973647) has the molecular formula C25H23ClF4N6O2 and a molecular weight of 550.94 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
PubChem CID118973647
Molecular FormulaC25H23ClF4N6O2
Molecular Weight550.94 g/mol
Exact Mass550.15
IUPAC NameN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F
InChIInChI=1S/C25H23ClF4N6O2/c1-3-21(37)36(2)20-13-17(9-10-19(20)27)34-24-33-14-18(26)22(35-24)31-11-4-12-32-23(38)15-5-7-16(8-6-15)25(28,29)30/h3,5-10,13-14H,1,4,11-12H2,2H3,(H,32,38)(H2,31,33,34,35)
InChIKeyHKHLIDXILYDLFH-UHFFFAOYSA-N
XLogP5.41
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.94
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide (CID 118973647) is N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide is C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F.
What is the InChIKey of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HKHLIDXILYDLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N6O2/c1-3-21(37)36(2)20-13-17(9-10-19(20)27)34-24-33-14-18(26)22(35-24)31-11-4-12-32-23(38)15-5-7-16(8-6-15)25(28,29)30/h3,5-10,13-14H,1,4,11-12H2,2H3,(H,32,38)(H2,31,33,34,35).
What are the key properties of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 550.94 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118973647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).