(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H35FN3O5- — CID 44629556

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1
InChIKeyMPDDTAJMJCESGV-CTUHWIOQSA-M
MW524.61 g/mol
LogP3.15
Rot. Bonds12

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 44629556) has the molecular formula C29H35FN3O5- and a molecular weight of 524.61 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID44629556
Molecular FormulaC29H35FN3O5-
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1
InChIKeyMPDDTAJMJCESGV-CTUHWIOQSA-M
XLogP3.15
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 44629556) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MPDDTAJMJCESGV-CTUHWIOQSA-M. The full InChI is InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 524.61 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 44629556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).