(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C30H38FN3O5 — CID 11519503

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C30H38FN3O5/c1-18(2)21-7-5-20(6-8-21)17-32-30(39)29-28(19(3)4)26(14-13-24(35)15-25(36)16-27(37)38)34(33-29)23-11-9-22(31)10-12-23/h5-12,18-19,24-25,35-36H,13-17H2,1-4H3,(H,32,39)(H,37,38)/t24-,25-/m1/s1
InChIKeyIOXDIZVEDVCICI-JWQCQUIFSA-N
MW539.65 g/mol
LogP4.71
Rot. Bonds13

About (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11519503) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11519503
Molecular FormulaC30H38FN3O5
Molecular Weight539.65 g/mol
Exact Mass539.28
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C30H38FN3O5/c1-18(2)21-7-5-20(6-8-21)17-32-30(39)29-28(19(3)4)26(14-13-24(35)15-25(36)16-27(37)38)34(33-29)23-11-9-22(31)10-12-23/h5-12,18-19,24-25,35-36H,13-17H2,1-4H3,(H,32,39)(H,37,38)/t24-,25-/m1/s1
InChIKeyIOXDIZVEDVCICI-JWQCQUIFSA-N
XLogP4.71
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 11519503) is (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1ccc(CNC(=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)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is IOXDIZVEDVCICI-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-18(2)21-7-5-20(6-8-21)17-32-30(39)29-28(19(3)4)26(14-13-24(35)15-25(36)16-27(37)38)34(33-29)23-11-9-22(31)10-12-23/h5-12,18-19,24-25,35-36H,13-17H2,1-4H3,(H,32,39)(H,37,38)/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 539.65 g/mol, XLogP of 4.71, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11519503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).