N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide

C27H29F3N6O5 — CID 66958106

IUPACN-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NCC(O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O5/c1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3/h5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35)
InChIKeyFPPPYGJOLLHIBC-UHFFFAOYSA-N
MW574.56 g/mol
LogP3.13
Rot. Bonds10

About N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide

N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide (PubChem CID 66958106) has the molecular formula C27H29F3N6O5 and a molecular weight of 574.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
PubChem CID66958106
Molecular FormulaC27H29F3N6O5
Molecular Weight574.56 g/mol
Exact Mass574.22
IUPAC NameN-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NCC(O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O5/c1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3/h5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35)
InChIKeyFPPPYGJOLLHIBC-UHFFFAOYSA-N
XLogP3.13
TPSA144.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide (CID 66958106) is N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NCC(O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
The InChIKey is FPPPYGJOLLHIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O5/c1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3/h5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35).
What are the key properties of N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide has a molecular weight of 574.56 g/mol, XLogP of 3.13, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 66958106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).