2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H31ClF3N6O4+ — CID 143609696

IUPAC2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCO[N+]1(CCOc2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CCCC1
InChIInChI=1S/C32H30ClF3N6O4/c1-45-42(13-2-3-14-42)15-16-46-26-10-7-23(8-11-26)41-31-37-19-25(20-38-31)40-30(44)27-18-24(9-12-28(27)33)39-29(43)21-5-4-6-22(17-21)32(34,35)36/h4-12,17-20H,2-3,13-16H2,1H3,(H2-,37,38,39,40,41,43,44)/p+1
InChIKeyHXSMYOVULMOXBB-UHFFFAOYSA-O
MW656.09 g/mol
LogP6.95
Rot. Bonds11

About 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 143609696) has the molecular formula C32H31ClF3N6O4+ and a molecular weight of 656.09 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID143609696
Molecular FormulaC32H31ClF3N6O4+
Molecular Weight656.09 g/mol
Exact Mass655.20
IUPAC Name2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCO[N+]1(CCOc2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CCCC1
InChIInChI=1S/C32H30ClF3N6O4/c1-45-42(13-2-3-14-42)15-16-46-26-10-7-23(8-11-26)41-31-37-19-25(20-38-31)40-30(44)27-18-24(9-12-28(27)33)39-29(43)21-5-4-6-22(17-21)32(34,35)36/h4-12,17-20H,2-3,13-16H2,1H3,(H2-,37,38,39,40,41,43,44)/p+1
InChIKeyHXSMYOVULMOXBB-UHFFFAOYSA-O
XLogP6.95
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 66
CID 5327912
6-(2-Chlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 135381302
8-Benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 135382621
3-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-(4-methoxy-pyridin-3-yl)-benzamide
CID 44378490
4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203278
3-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 172441824
N-(2-aminophenyl)-4-[[5-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzamide
CID 172443013
N-hydroxy-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzamide
CID 172462399
2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 11308296
2-Chloro-N-[2-[[4-[2-(pyrrolidin-1-yl)ethoxy]phenyl]amino]pyrimidin-5-yl]-5-(3-trifluoromethylbenzoylamino)benzamide
CID 11635875
2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide
CID 11852295
6-(2-Chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 24936300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 143609696) is 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CO[N+]1(CCOc2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CCCC1.
What is the InChIKey of 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is HXSMYOVULMOXBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30ClF3N6O4/c1-45-42(13-2-3-14-42)15-16-46-26-10-7-23(8-11-26)41-31-37-19-25(20-38-31)40-30(44)27-18-24(9-12-28(27)33)39-29(43)21-5-4-6-22(17-21)32(34,35)36/h4-12,17-20H,2-3,13-16H2,1H3,(H2-,37,38,39,40,41,43,44)/p+1.
What are the key properties of 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 656.09 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 143609696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).