4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid

C26H23F3N6O4 — CID 46201893

IUPAC4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)15-35-10-9-20-22(34-11-13-39-14-12-34)32-21(33-23(20)35)16-1-5-18(6-2-16)30-25(38)31-19-7-3-17(4-8-19)24(36)37/h1-10H,11-15H2,(H,36,37)(H2,30,31,38)
InChIKeyXUYFRSQPTYWIAE-UHFFFAOYSA-N
MW540.50 g/mol
LogP4.84
Rot. Bonds6

About 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid

4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid (PubChem CID 46201893) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
PubChem CID46201893
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC Name4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)15-35-10-9-20-22(34-11-13-39-14-12-34)32-21(33-23(20)35)16-1-5-18(6-2-16)30-25(38)31-19-7-3-17(4-8-19)24(36)37/h1-10H,11-15H2,(H,36,37)(H2,30,31,38)
InChIKeyXUYFRSQPTYWIAE-UHFFFAOYSA-N
XLogP4.84
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid (CID 46201893) is 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
The InChIKey is XUYFRSQPTYWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c27-26(28,29)15-35-10-9-20-22(34-11-13-39-14-12-34)32-21(33-23(20)35)16-1-5-18(6-2-16)30-25(38)31-19-7-3-17(4-8-19)24(36)37/h1-10H,11-15H2,(H,36,37)(H2,30,31,38).
What are the key properties of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid?
4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid has a molecular weight of 540.50 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 46201893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).