2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid

C23H18ClFN2O6 — CID 71074500

IUPAC2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cnc(-c2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C23H18ClFN2O6/c24-16-8-4-1-5-12(16)10-18(20(28)23(32)33)27-21(29)13-9-17(25)19(26-11-13)14-6-2-3-7-15(14)22(30)31/h1-9,11,18,20,28H,10H2,(H,27,29)(H,30,31)(H,32,33)/t18-,20-/m1/s1
InChIKeyHNPCCGGEMKZHOP-UYAOXDASSA-N
MW472.86 g/mol
LogP3.03
Rot. Bonds8

About 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid

2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid (PubChem CID 71074500) has the molecular formula C23H18ClFN2O6 and a molecular weight of 472.86 g/mol. Its IUPAC name is 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid
PubChem CID71074500
Molecular FormulaC23H18ClFN2O6
Molecular Weight472.86 g/mol
Exact Mass472.08
IUPAC Name2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cnc(-c2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C23H18ClFN2O6/c24-16-8-4-1-5-12(16)10-18(20(28)23(32)33)27-21(29)13-9-17(25)19(26-11-13)14-6-2-3-7-15(14)22(30)31/h1-9,11,18,20,28H,10H2,(H,27,29)(H,30,31)(H,32,33)/t18-,20-/m1/s1
InChIKeyHNPCCGGEMKZHOP-UYAOXDASSA-N
XLogP3.03
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid (CID 71074500) is 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid is O=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cnc(-c2ccccc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid?
The InChIKey is HNPCCGGEMKZHOP-UYAOXDASSA-N. The full InChI is InChI=1S/C23H18ClFN2O6/c24-16-8-4-1-5-12(16)10-18(20(28)23(32)33)27-21(29)13-9-17(25)19(26-11-13)14-6-2-3-7-15(14)22(30)31/h1-9,11,18,20,28H,10H2,(H,27,29)(H,30,31)(H,32,33)/t18-,20-/m1/s1.
What are the key properties of 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid?
2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid has a molecular weight of 472.86 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]benzoic acid is sourced from PubChem (CID 71074500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).