3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

C25H23F3N6O2 — CID 118732089

IUPAC3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(C(F)(F)F)c3)c12
InChIInChI=1S/C25H23F3N6O2/c1-13(2)32-23(35)16-5-4-6-17(9-16)33-24(36)34-19-8-7-15(10-18(19)25(26,27)28)21-20-14(3)11-29-22(20)31-12-30-21/h4-13H,1-3H3,(H,32,35)(H,29,30,31)(H2,33,34,36)
InChIKeyJGDRFWLBVSZDEI-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.73
Rot. Bonds5

About 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 118732089) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID118732089
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(C(F)(F)F)c3)c12
InChIInChI=1S/C25H23F3N6O2/c1-13(2)32-23(35)16-5-4-6-17(9-16)33-24(36)34-19-8-7-15(10-18(19)25(26,27)28)21-20-14(3)11-29-22(20)31-12-30-21/h4-13H,1-3H3,(H,32,35)(H,29,30,31)(H2,33,34,36)
InChIKeyJGDRFWLBVSZDEI-UHFFFAOYSA-N
XLogP5.73
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Y-39983
CID 11507964
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(3H-imidazo[4,5-b]pyridin-6-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11625929
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
Gsk2656157
CID 53469059
Gsk-2606414
CID 53469448
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57519740

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 118732089) is 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(C(F)(F)F)c3)c12.
What is the InChIKey of 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is JGDRFWLBVSZDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-13(2)32-23(35)16-5-4-6-17(9-16)33-24(36)34-19-8-7-15(10-18(19)25(26,27)28)21-20-14(3)11-29-22(20)31-12-30-21/h4-13H,1-3H3,(H,32,35)(H,29,30,31)(H2,33,34,36).
What are the key properties of 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 496.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 118732089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).