4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O2 — CID 76824396

IUPAC4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCC3CCCN3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C29H27F3N6O2/c1-18-6-7-19(12-26(18)38-27-24(5-3-10-35-27)25-8-11-33-17-36-25)28(39)37-22-13-20(29(30,31)32)14-23(15-22)40-16-21-4-2-9-34-21/h3,5-8,10-15,17,21,34H,2,4,9,16H2,1H3,(H,35,38)(H,37,39)
InChIKeyXSPYLTYGCOEHPV-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.99
Rot. Bonds8

About 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 76824396) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID76824396
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCC3CCCN3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C29H27F3N6O2/c1-18-6-7-19(12-26(18)38-27-24(5-3-10-35-27)25-8-11-33-17-36-25)28(39)37-22-13-20(29(30,31)32)14-23(15-22)40-16-21-4-2-9-34-21/h3,5-8,10-15,17,21,34H,2,4,9,16H2,1H3,(H,35,38)(H,37,39)
InChIKeyXSPYLTYGCOEHPV-UHFFFAOYSA-N
XLogP5.99
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 58587769
dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587779
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 58973057
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396946
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11661113
N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 58588361
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396804
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine
CID 143140213
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396537

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 76824396) is 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCC3CCCN3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XSPYLTYGCOEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-18-6-7-19(12-26(18)38-27-24(5-3-10-35-27)25-8-11-33-17-36-25)28(39)37-22-13-20(29(30,31)32)14-23(15-22)40-16-21-4-2-9-34-21/h3,5-8,10-15,17,21,34H,2,4,9,16H2,1H3,(H,35,38)(H,37,39).
What are the key properties of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 76824396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).