sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate

C27H32FN4NaO5 — CID 23708540

IUPACsodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1cnc(C)cn1.[Na+]
InChIInChI=1S/C27H33FN4O5.Na/c1-4-32-23(10-9-21(33)11-22(34)12-24(35)36)25(18-5-7-19(28)8-6-18)17(3)26(32)27(37)31-15-20-14-29-16(2)13-30-20;/h5-8,13-14,21-22,33-34H,4,9-12,15H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyDFJQGRRJKGJFLG-HLUKFBSCSA-M
MW534.56 g/mol
LogP-1.16
Rot. Bonds12

About sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23708540) has the molecular formula C27H32FN4NaO5 and a molecular weight of 534.56 g/mol. Its IUPAC name is sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23708540
Molecular FormulaC27H32FN4NaO5
Molecular Weight534.56 g/mol
Exact Mass534.23
IUPAC Namesodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1cnc(C)cn1.[Na+]
InChIInChI=1S/C27H33FN4O5.Na/c1-4-32-23(10-9-21(33)11-22(34)12-24(35)36)25(18-5-7-19(28)8-6-18)17(3)26(32)27(37)31-15-20-14-29-16(2)13-30-20;/h5-8,13-14,21-22,33-34H,4,9-12,15H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyDFJQGRRJKGJFLG-HLUKFBSCSA-M
XLogP-1.16
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23708540) is sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate is CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1cnc(C)cn1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is DFJQGRRJKGJFLG-HLUKFBSCSA-M. The full InChI is InChI=1S/C27H33FN4O5.Na/c1-4-32-23(10-9-21(33)11-22(34)12-24(35)36)25(18-5-7-19(28)8-6-18)17(3)26(32)27(37)31-15-20-14-29-16(2)13-30-20;/h5-8,13-14,21-22,33-34H,4,9-12,15H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 534.56 g/mol, XLogP of -1.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23708540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).