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

C25H17F3N4O2S — CID 53303488

IUPAC3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)ncnc43)s2)c1
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)17-6-4-15(5-7-17)22-20-10-11-32(23(20)31-14-30-22)21-9-8-19(35-21)13-29-18-3-1-2-16(12-18)24(33)34/h1-12,14,29H,13H2,(H,33,34)
InChIKeyMTABNHIDEZACNF-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]methylamino]benzoic acid

3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid (PubChem CID 53303488) 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]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid
PubChem CID53303488
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]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)ncnc43)s2)c1
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)17-6-4-15(5-7-17)22-20-10-11-32(23(20)31-14-30-22)21-9-8-19(35-21)13-29-18-3-1-2-16(12-18)24(33)34/h1-12,14,29H,13H2,(H,33,34)
InChIKeyMTABNHIDEZACNF-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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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]methylamino]benzoic acid?
The IUPAC name of 3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid (CID 53303488) is 3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid?
The canonical SMILES for 3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(-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]methylamino]benzoic acid?
The InChIKey is MTABNHIDEZACNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c26-25(27,28)17-6-4-15(5-7-17)22-20-10-11-32(23(20)31-14-30-22)21-9-8-19(35-21)13-29-18-3-1-2-16(12-18)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]methylamino]benzoic acid?
3-[[5-[4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]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]methylamino]benzoic acid is sourced from PubChem (CID 53303488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).