2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide

C31H32F4N6O2 — CID 58397255

IUPAC2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2F)n1
InChIInChI=1S/C31H32F4N6O2/c1-5-28-36-15-13-25(39-28)22-8-6-14-37-30(22)43-27-19-21(10-11-24(27)32)38-29(42)23-18-20(31(33,34)35)9-12-26(23)41(4)17-7-16-40(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,38,42)
InChIKeyKNULWCUAESBZPW-UHFFFAOYSA-N
MW596.63 g/mol
LogP6.69
Rot. Bonds11

About 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide

2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide (PubChem CID 58397255) has the molecular formula C31H32F4N6O2 and a molecular weight of 596.63 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide
PubChem CID58397255
Molecular FormulaC31H32F4N6O2
Molecular Weight596.63 g/mol
Exact Mass596.25
IUPAC Name2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2F)n1
InChIInChI=1S/C31H32F4N6O2/c1-5-28-36-15-13-25(39-28)22-8-6-14-37-30(22)43-27-19-21(10-11-24(27)32)38-29(42)23-18-20(31(33,34)35)9-12-26(23)41(4)17-7-16-40(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,38,42)
InChIKeyKNULWCUAESBZPW-UHFFFAOYSA-N
XLogP6.69
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide (CID 58397255) is 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2F)n1.
What is the InChIKey of 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KNULWCUAESBZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O2/c1-5-28-36-15-13-25(39-28)22-8-6-14-37-30(22)43-27-19-21(10-11-24(27)32)38-29(42)23-18-20(31(33,34)35)9-12-26(23)41(4)17-7-16-40(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,38,42).
What are the key properties of 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide?
2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 596.63 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl-methylamino]-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-fluorophenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58397255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).