(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

C29H34FN3O5 — CID 68796839

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C29H34FN3O5/c1-18(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)31-28(27)29(38)32(4)17-20-8-6-5-7-19(20)3/h5-14,18,23-24,34-35H,15-17H2,1-4H3,(H,36,37)/t23-,24+/m0/s1
InChIKeyZOSGQQNGCXPBQJ-BJKOFHAPSA-N
MW523.61 g/mol
LogP4.32
Rot. Bonds11

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 68796839) has the molecular formula C29H34FN3O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID68796839
Molecular FormulaC29H34FN3O5
Molecular Weight523.61 g/mol
Exact Mass523.25
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C29H34FN3O5/c1-18(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)31-28(27)29(38)32(4)17-20-8-6-5-7-19(20)3/h5-14,18,23-24,34-35H,15-17H2,1-4H3,(H,36,37)/t23-,24+/m0/s1
InChIKeyZOSGQQNGCXPBQJ-BJKOFHAPSA-N
XLogP4.32
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 68796839) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is Cc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ZOSGQQNGCXPBQJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H34FN3O5/c1-18(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)31-28(27)29(38)32(4)17-20-8-6-5-7-19(20)3/h5-14,18,23-24,34-35H,15-17H2,1-4H3,(H,36,37)/t23-,24+/m0/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 523.61 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 68796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).