3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid

C25H17F3N4O2S — CID 53303489

IUPAC3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)ncnc43)s2)c1
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)18-6-4-16(5-7-18)22-19-10-11-32(23(19)31-14-30-22)21-9-8-20(35-21)29-13-15-2-1-3-17(12-15)24(33)34/h1-12,14,29H,13H2,(H,33,34)
InChIKeyNVHAZDRARJTKCU-UHFFFAOYSA-N
MW494.50 g/mol
LogP6.48
Rot. Bonds6

About 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid

3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid (PubChem CID 53303489) has the molecular formula C25H17F3N4O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid
PubChem CID53303489
Molecular FormulaC25H17F3N4O2S
Molecular Weight494.50 g/mol
Exact Mass494.10
IUPAC Name3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)ncnc43)s2)c1
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)18-6-4-16(5-7-18)22-19-10-11-32(23(19)31-14-30-22)21-9-8-20(35-21)29-13-15-2-1-3-17(12-15)24(33)34/h1-12,14,29H,13H2,(H,33,34)
InChIKeyNVHAZDRARJTKCU-UHFFFAOYSA-N
XLogP6.48
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)benzoic acid
CID 44406486
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127027088
5-Methyl-2-(2-phenylethyl)-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137649157
3-[[5-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid
CID 53303488
3-[[3-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methylamino]benzoic acid
CID 68289464
3-[[3-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]anilino]methyl]benzoic acid
CID 68290473
3-[5-({[1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carbonyl]-amino}-methyl)-thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 59362355
US9969726, Example 80
CID 118577330
US11839613, Example 414
CID 135380798
US11839613, Example 389
CID 135380799
US11839613, Example 364
CID 135381831

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid (CID 53303489) is 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)ncnc43)s2)c1.
What is the InChIKey of 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid?
The InChIKey is NVHAZDRARJTKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c26-25(27,28)18-6-4-16(5-7-18)22-19-10-11-32(23(19)31-14-30-22)21-9-8-20(35-21)29-13-15-2-1-3-17(12-15)24(33)34/h1-12,14,29H,13H2,(H,33,34).
What are the key properties of 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid?
3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid has a molecular weight of 494.50 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 53303489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).