2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

C27H26F4N6O — CID 11627841

IUPAC2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)cn1
InChIInChI=1S/C27H26F4N6O/c1-32-26-33-14-18(15-34-26)5-4-17-6-8-22(28)21(12-17)25(38)35-23-13-19(27(29,30)31)7-9-24(23)37(3)20-10-11-36(2)16-20/h6-9,12-15,20H,10-11,16H2,1-3H3,(H,35,38)(H,32,33,34)/t20-/m0/s1
InChIKeyFFEZUGFBSMUVTK-FQEVSTJZSA-N
MW526.54 g/mol
LogP4.47
Rot. Bonds5

About 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11627841) has the molecular formula C27H26F4N6O and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11627841
Molecular FormulaC27H26F4N6O
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)cn1
InChIInChI=1S/C27H26F4N6O/c1-32-26-33-14-18(15-34-26)5-4-17-6-8-22(28)21(12-17)25(38)35-23-13-19(27(29,30)31)7-9-24(23)37(3)20-10-11-36(2)16-20/h6-9,12-15,20H,10-11,16H2,1-3H3,(H,35,38)(H,32,33,34)/t20-/m0/s1
InChIKeyFFEZUGFBSMUVTK-FQEVSTJZSA-N
XLogP4.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 11627841) is 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)cn1.
What is the InChIKey of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FFEZUGFBSMUVTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-32-26-33-14-18(15-34-26)5-4-17-6-8-22(28)21(12-17)25(38)35-23-13-19(27(29,30)31)7-9-24(23)37(3)20-10-11-36(2)16-20/h6-9,12-15,20H,10-11,16H2,1-3H3,(H,35,38)(H,32,33,34)/t20-/m0/s1.
What are the key properties of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11627841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).