5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

C34H35F4N7O3 — CID 134301934

IUPAC5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C34H35F4N7O3/c1-39-32(46)28-17-22(5-10-29(28)48-16-15-45-13-3-4-14-45)18-30-40-12-11-31(43-30)44(2)27-8-6-25(7-9-27)41-33(47)42-26-20-23(34(36,37)38)19-24(35)21-26/h5-12,17,19-21H,3-4,13-16,18H2,1-2H3,(H,39,46)(H2,41,42,47)
InChIKeyOQNXQQZHJPRHAZ-UHFFFAOYSA-N
MW665.69 g/mol
LogP6.47
Rot. Bonds11

About 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 134301934) has the molecular formula C34H35F4N7O3 and a molecular weight of 665.69 g/mol. Its IUPAC name is 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound Name5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID134301934
Molecular FormulaC34H35F4N7O3
Molecular Weight665.69 g/mol
Exact Mass665.27
IUPAC Name5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C34H35F4N7O3/c1-39-32(46)28-17-22(5-10-29(28)48-16-15-45-13-3-4-14-45)18-30-40-12-11-31(43-30)44(2)27-8-6-25(7-9-27)41-33(47)42-26-20-23(34(36,37)38)19-24(35)21-26/h5-12,17,19-21H,3-4,13-16,18H2,1-2H3,(H,39,46)(H2,41,42,47)
InChIKeyOQNXQQZHJPRHAZ-UHFFFAOYSA-N
XLogP6.47
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)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 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (CID 134301934) is 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is CNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is OQNXQQZHJPRHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N7O3/c1-39-32(46)28-17-22(5-10-29(28)48-16-15-45-13-3-4-14-45)18-30-40-12-11-31(43-30)44(2)27-8-6-25(7-9-27)41-33(47)42-26-20-23(34(36,37)38)19-24(35)21-26/h5-12,17,19-21H,3-4,13-16,18H2,1-2H3,(H,39,46)(H2,41,42,47).
What are the key properties of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 665.69 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 134301934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).