sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

C32H33FN3NaO5 — CID 23708539

IUPACsodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)Nc1ccccc1.[Na+]
InChIInChI=1S/C32H34FN3O5.Na/c1-20(2)36-27(16-15-24(37)18-25(38)19-28(39)40)29(21-11-13-22(33)14-12-21)30(26-10-6-7-17-34-26)31(36)32(41)35-23-8-4-3-5-9-23;/h3-14,17,20,24-25,37-38H,15-16,18-19H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t24-,25-;/m1./s1
InChIKeyMLOHQRQVDALALZ-JIMLSGQQSA-M
MW581.62 g/mol
LogP1.38
Rot. Bonds12

About sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23708539) has the molecular formula C32H33FN3NaO5 and a molecular weight of 581.62 g/mol. Its IUPAC name is sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23708539
Molecular FormulaC32H33FN3NaO5
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Namesodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)Nc1ccccc1.[Na+]
InChIInChI=1S/C32H34FN3O5.Na/c1-20(2)36-27(16-15-24(37)18-25(38)19-28(39)40)29(21-11-13-22(33)14-12-21)30(26-10-6-7-17-34-26)31(36)32(41)35-23-8-4-3-5-9-23;/h3-14,17,20,24-25,37-38H,15-16,18-19H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t24-,25-;/m1./s1
InChIKeyMLOHQRQVDALALZ-JIMLSGQQSA-M
XLogP1.38
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23708539) is sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)Nc1ccccc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MLOHQRQVDALALZ-JIMLSGQQSA-M. The full InChI is InChI=1S/C32H34FN3O5.Na/c1-20(2)36-27(16-15-24(37)18-25(38)19-28(39)40)29(21-11-13-22(33)14-12-21)30(26-10-6-7-17-34-26)31(36)32(41)35-23-8-4-3-5-9-23;/h3-14,17,20,24-25,37-38H,15-16,18-19H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t24-,25-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 581.62 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23708539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).