(2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid

C23H15F6N3O5S — CID 23520028

IUPAC(2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H15F6N3O5S/c24-22(25,26)15-7-11(19(30)21(33)34)8-16(23(27,28)29)20(15)37-12-1-2-17-14(9-12)18(10-32-17)38(35,36)13-3-5-31-6-4-13/h1-10,19,32H,30H2,(H,33,34)/t19-/m0/s1
InChIKeyOPVNEELDHDDWJF-IBGZPJMESA-N
MW559.44 g/mol
LogP5.31
Rot. Bonds6

About (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid

(2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid (PubChem CID 23520028) has the molecular formula C23H15F6N3O5S and a molecular weight of 559.44 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid
PubChem CID23520028
Molecular FormulaC23H15F6N3O5S
Molecular Weight559.44 g/mol
Exact Mass559.06
IUPAC Name(2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H15F6N3O5S/c24-22(25,26)15-7-11(19(30)21(33)34)8-16(23(27,28)29)20(15)37-12-1-2-17-14(9-12)18(10-32-17)38(35,36)13-3-5-31-6-4-13/h1-10,19,32H,30H2,(H,33,34)/t19-/m0/s1
InChIKeyOPVNEELDHDDWJF-IBGZPJMESA-N
XLogP5.31
TPSA135.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid (CID 23520028) is (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid is N[C@H](C(=O)O)c1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccncc4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OPVNEELDHDDWJF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H15F6N3O5S/c24-22(25,26)15-7-11(19(30)21(33)34)8-16(23(27,28)29)20(15)37-12-1-2-17-14(9-12)18(10-32-17)38(35,36)13-3-5-31-6-4-13/h1-10,19,32H,30H2,(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid?
(2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid has a molecular weight of 559.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-[(3-pyridin-4-ylsulfonyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23520028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).