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

C29H35FN3O5- — CID 59831961

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-25(13-12-23(34)15-24(35)16-26(36)37)33(22-10-8-21(30)9-11-22)31-28(27)29(38)32(4)17-20-7-5-6-19(3)14-20/h5-11,14,18,23-24,34-35H,12-13,15-17H2,1-4H3,(H,36,37)/p-1/t23-,24-/m1/s1
InChIKeyGIAAXDOFERLIMT-DNQXCXABSA-M
MW524.61 g/mol
LogP2.90
Rot. Bonds12

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

(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831961) 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-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831961
Molecular FormulaC29H35FN3O5-
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-25(13-12-23(34)15-24(35)16-26(36)37)33(22-10-8-21(30)9-11-22)31-28(27)29(38)32(4)17-20-7-5-6-19(3)14-20/h5-11,14,18,23-24,34-35H,12-13,15-17H2,1-4H3,(H,36,37)/p-1/t23-,24-/m1/s1
InChIKeyGIAAXDOFERLIMT-DNQXCXABSA-M
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

PF-3052334
CID 59832001
(3R,5R)-7-{3-[benzyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoic acid
CID 11540777
Unii-BS6A7zad7J
CID 11562549
(3R,5R)-7-[1-(4-fluorophenyl)-3-{[(3-fluorophenyl)methyl](methyl)carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
CID 11570032
(3R,5R)-7-[1-(4-fluorophenyl)-3-{[(3R)-3-phenylpiperidin-1-yl]carbonyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
CID 23648008
sodium (3R,5R)-7-(3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl)-3,5-dihydroxyheptanoate
CID 24916963
(3r,5r)-7-[3-(4-Fluorophenyl)-1-Isopropyl-8-Oxo-7-Phenyl-1,4,5,6,7,8-Hexahydropyrrolo[2,3-C]azepin-2-Yl]-3,5-Dihydroxyheptanoic Acid
CID 16220139
(3R,5R)-7-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
CID 11612974
sodium (3R,5R)-7-[1-(4-fluorophenyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
CID 44629556
sodium (3R,5R)-7-{3-[benzyl(ethyl)carbamoyl]-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoate
CID 59831927
sodium (3R,5R)-7-[1-(4-fluorophenyl)-3-[(2-phenylpyrrolidin-1-yl)carbonyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
CID 59831934
sodium (3R,5R)-7-[3-({[4-(dimethylcarbamoyl)phenyl]methyl}carbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
CID 59831937

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831961) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is Cc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is GIAAXDOFERLIMT-DNQXCXABSA-M. The full InChI is InChI=1S/C29H36FN3O5/c1-18(2)27-25(13-12-23(34)15-24(35)16-26(36)37)33(22-10-8-21(30)9-11-22)31-28(27)29(38)32(4)17-20-7-5-6-19(3)14-20/h5-11,14,18,23-24,34-35H,12-13,15-17H2,1-4H3,(H,36,37)/p-1/t23-,24-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 524.61 g/mol, XLogP of 2.90, 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-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).