(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid

C23H24FN3O4 — CID 67363509

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid
SMILESCC[C@@](CC(=O)O)(NC(=O)c1cc(OC)n(-c2ccccc2F)n1)c1ccccc1C
InChIInChI=1S/C23H24FN3O4/c1-4-23(14-21(28)29,16-10-6-5-9-15(16)2)25-22(30)18-13-20(31-3)27(26-18)19-12-8-7-11-17(19)24/h5-13H,4,14H2,1-3H3,(H,25,30)(H,28,29)/t23-/m0/s1
InChIKeyNAPPKNPCKSTJRQ-QHCPKHFHSA-N
MW425.46 g/mol
LogP3.84
Rot. Bonds8

About (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid

(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid (PubChem CID 67363509) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid
PubChem CID67363509
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid
SMILESCC[C@@](CC(=O)O)(NC(=O)c1cc(OC)n(-c2ccccc2F)n1)c1ccccc1C
InChIInChI=1S/C23H24FN3O4/c1-4-23(14-21(28)29,16-10-6-5-9-15(16)2)25-22(30)18-13-20(31-3)27(26-18)19-12-8-7-11-17(19)24/h5-13H,4,14H2,1-3H3,(H,25,30)(H,28,29)/t23-/m0/s1
InChIKeyNAPPKNPCKSTJRQ-QHCPKHFHSA-N
XLogP3.84
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid (CID 67363509) is (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid is CC[C@@](CC(=O)O)(NC(=O)c1cc(OC)n(-c2ccccc2F)n1)c1ccccc1C.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid?
The InChIKey is NAPPKNPCKSTJRQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-4-23(14-21(28)29,16-10-6-5-9-15(16)2)25-22(30)18-13-20(31-3)27(26-18)19-12-8-7-11-17(19)24/h5-13H,4,14H2,1-3H3,(H,25,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid has a molecular weight of 425.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)pentanoic acid is sourced from PubChem (CID 67363509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).