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

C29H35FN3O6- — CID 59831965

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1
InChIInChI=1S/C29H36FN3O6/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37)/p-1/t22-,23-/m1/s1
InChIKeyAEYTZQNRVNCKDQ-DHIUTWEWSA-M
MW540.61 g/mol
LogP2.60
Rot. Bonds13

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

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831965) has the molecular formula C29H35FN3O6- and a molecular weight of 540.61 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831965
Molecular FormulaC29H35FN3O6-
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1
InChIInChI=1S/C29H36FN3O6/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37)/p-1/t22-,23-/m1/s1
InChIKeyAEYTZQNRVNCKDQ-DHIUTWEWSA-M
XLogP2.60
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831965) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is AEYTZQNRVNCKDQ-DHIUTWEWSA-M. The full InChI is InChI=1S/C29H36FN3O6/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37)/p-1/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 540.61 g/mol, XLogP of 2.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).