5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide

C31H28ClF3N8O3 — CID 24961462

IUPAC5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(C(=O)NCCN4CCCC4)nc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N8O3/c32-25-8-6-21(40-27(44)19-4-3-5-20(14-19)31(33,34)35)15-24(25)28(45)41-23-17-38-30(39-18-23)42-22-7-9-26(37-16-22)29(46)36-10-13-43-11-1-2-12-43/h3-9,14-18H,1-2,10-13H2,(H,36,46)(H,40,44)(H,41,45)(H,38,39,42)
InChIKeyPPIHHIUNPYEMGQ-UHFFFAOYSA-N
MW653.07 g/mol
LogP5.62
Rot. Bonds10

About 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide

5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 24961462) has the molecular formula C31H28ClF3N8O3 and a molecular weight of 653.07 g/mol. Its IUPAC name is 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
PubChem CID24961462
Molecular FormulaC31H28ClF3N8O3
Molecular Weight653.07 g/mol
Exact Mass652.19
IUPAC Name5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(C(=O)NCCN4CCCC4)nc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N8O3/c32-25-8-6-21(40-27(44)19-4-3-5-20(14-19)31(33,34)35)15-24(25)28(45)41-23-17-38-30(39-18-23)42-22-7-9-26(37-16-22)29(46)36-10-13-43-11-1-2-12-43/h3-9,14-18H,1-2,10-13H2,(H,36,46)(H,40,44)(H,41,45)(H,38,39,42)
InChIKeyPPIHHIUNPYEMGQ-UHFFFAOYSA-N
XLogP5.62
TPSA141.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (CID 24961462) is 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(C(=O)NCCN4CCCC4)nc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The InChIKey is PPIHHIUNPYEMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8O3/c32-25-8-6-21(40-27(44)19-4-3-5-20(14-19)31(33,34)35)15-24(25)28(45)41-23-17-38-30(39-18-23)42-22-7-9-26(37-16-22)29(46)36-10-13-43-11-1-2-12-43/h3-9,14-18H,1-2,10-13H2,(H,36,46)(H,40,44)(H,41,45)(H,38,39,42).
What are the key properties of 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 653.07 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 24961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).