(5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid

C18H16F2N2O2 — CID 10359259

IUPAC(5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid
SMILESNC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)O
InChIInChI=1S/C18H16F2N2O2/c19-14-6-7-16(20)15(8-14)12-9-18(11-21,22(10-12)17(23)24)13-4-2-1-3-5-13/h1-9H,10-11,21H2,(H,23,24)/t18-/m1/s1
InChIKeyZHVPYOYRCHVIOD-GOSISDBHSA-N
MW330.33 g/mol
LogP3.20
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid

(5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid (PubChem CID 10359259) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid
PubChem CID10359259
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name(5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid
SMILESNC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)O
InChIInChI=1S/C18H16F2N2O2/c19-14-6-7-16(20)15(8-14)12-9-18(11-21,22(10-12)17(23)24)13-4-2-1-3-5-13/h1-9H,10-11,21H2,(H,23,24)/t18-/m1/s1
InChIKeyZHVPYOYRCHVIOD-GOSISDBHSA-N
XLogP3.20
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid?
The IUPAC name of (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid (CID 10359259) is (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid?
The canonical SMILES for (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid is NC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)O.
What is the InChIKey of (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid?
The InChIKey is ZHVPYOYRCHVIOD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c19-14-6-7-16(20)15(8-14)12-9-18(11-21,22(10-12)17(23)24)13-4-2-1-3-5-13/h1-9H,10-11,21H2,(H,23,24)/t18-/m1/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid?
(5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid has a molecular weight of 330.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 10359259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).