2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

C25H27F3N4O5 — CID 46909500

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESNC(CO)(CO)CO.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C21H16F3N3O2.C4H11NO3/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29;5-4(1-6,2-7)3-8/h1-4,7-12,27H,5-6H2,(H,28,29);6-8H,1-3,5H2
InChIKeyYNZVBNFRFHOWKW-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.14
Rot. Bonds8

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (PubChem CID 46909500) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
PubChem CID46909500
Molecular FormulaC25H27F3N4O5
Molecular Weight520.51 g/mol
Exact Mass520.19
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESNC(CO)(CO)CO.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C21H16F3N3O2.C4H11NO3/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29;5-4(1-6,2-7)3-8/h1-4,7-12,27H,5-6H2,(H,28,29);6-8H,1-3,5H2
InChIKeyYNZVBNFRFHOWKW-UHFFFAOYSA-N
XLogP3.14
TPSA161.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (CID 46909500) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is NC(CO)(CO)CO.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is YNZVBNFRFHOWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2.C4H11NO3/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29;5-4(1-6,2-7)3-8/h1-4,7-12,27H,5-6H2,(H,28,29);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 520.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 46909500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).