sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

C27H39FN3NaO5 — CID 173112531

IUPACsodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)c1c(C(=O)N(C)CC2CCCC2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C27H38FN3O5.Na.H/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)29-26(25)27(36)30(3)16-18-6-4-5-7-18;;/h8-11,17-18,21-22,32-33H,4-7,12-16H2,1-3H3,(H,34,35);;/q;+1;-1/t21-,22-;;/m1../s1
InChIKeyYXRAPXPHPKJCGI-XZHZQXPNSA-N
MW527.61 g/mol
LogP1.03
Rot. Bonds12

About sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173112531) has the molecular formula C27H39FN3NaO5 and a molecular weight of 527.61 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID173112531
Molecular FormulaC27H39FN3NaO5
Molecular Weight527.61 g/mol
Exact Mass527.28
IUPAC Namesodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)c1c(C(=O)N(C)CC2CCCC2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C27H38FN3O5.Na.H/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)29-26(25)27(36)30(3)16-18-6-4-5-7-18;;/h8-11,17-18,21-22,32-33H,4-7,12-16H2,1-3H3,(H,34,35);;/q;+1;-1/t21-,22-;;/m1../s1
InChIKeyYXRAPXPHPKJCGI-XZHZQXPNSA-N
XLogP1.03
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173112531) is sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)c1c(C(=O)N(C)CC2CCCC2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The InChIKey is YXRAPXPHPKJCGI-XZHZQXPNSA-N. The full InChI is InChI=1S/C27H38FN3O5.Na.H/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)29-26(25)27(36)30(3)16-18-6-4-5-7-18;;/h8-11,17-18,21-22,32-33H,4-7,12-16H2,1-3H3,(H,34,35);;/q;+1;-1/t21-,22-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 527.61 g/mol, XLogP of 1.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).