(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

C31H33FN4O5 — CID 24901673

IUPAC(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1cnc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)cn1
InChIInChI=1S/C31H33FN4O5/c1-19-16-34-23(17-33-19)18-35-31(41)30-29(20-6-4-3-5-7-20)28(21-8-10-22(32)11-9-21)26(36(30)2)13-12-24(37)14-25(38)15-27(39)40/h3-11,16-17,24-25,37-38H,12-15,18H2,1-2H3,(H,35,41)(H,39,40)/t24-,25-/m1/s1
InChIKeyLWFUSQSHJOWWMA-JWQCQUIFSA-N
MW560.63 g/mol
LogP4.05
Rot. Bonds12

About (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 24901673) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
PubChem CID24901673
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1cnc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)cn1
InChIInChI=1S/C31H33FN4O5/c1-19-16-34-23(17-33-19)18-35-31(41)30-29(20-6-4-3-5-7-20)28(21-8-10-22(32)11-9-21)26(36(30)2)13-12-24(37)14-25(38)15-27(39)40/h3-11,16-17,24-25,37-38H,12-15,18H2,1-2H3,(H,35,41)(H,39,40)/t24-,25-/m1/s1
InChIKeyLWFUSQSHJOWWMA-JWQCQUIFSA-N
XLogP4.05
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 24901673) is (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is Cc1cnc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)cn1.
What is the InChIKey of (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is LWFUSQSHJOWWMA-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-19-16-34-23(17-33-19)18-35-31(41)30-29(20-6-4-3-5-7-20)28(21-8-10-22(32)11-9-21)26(36(30)2)13-12-24(37)14-25(38)15-27(39)40/h3-11,16-17,24-25,37-38H,12-15,18H2,1-2H3,(H,35,41)(H,39,40)/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 560.63 g/mol, XLogP of 4.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]-4-phenylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 24901673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).