(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid

C20H21FN4O4 — CID 164689267

IUPAC(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
SMILESCn1ccn2ncc(C(=O)N3CC[C@H](O)[C@](Cc4ccc(F)cc4)(C(=O)O)C3)c12
InChIInChI=1S/C20H21FN4O4/c1-23-8-9-25-17(23)15(11-22-25)18(27)24-7-6-16(26)20(12-24,19(28)29)10-13-2-4-14(21)5-3-13/h2-5,8-9,11,16,26H,6-7,10,12H2,1H3,(H,28,29)/t16-,20+/m0/s1
InChIKeyCBZHXNDXYMVLHH-OXJNMPFZSA-N
MW400.41 g/mol
LogP1.33
Rot. Bonds4

About (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid (PubChem CID 164689267) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
PubChem CID164689267
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
SMILESCn1ccn2ncc(C(=O)N3CC[C@H](O)[C@](Cc4ccc(F)cc4)(C(=O)O)C3)c12
InChIInChI=1S/C20H21FN4O4/c1-23-8-9-25-17(23)15(11-22-25)18(27)24-7-6-16(26)20(12-24,19(28)29)10-13-2-4-14(21)5-3-13/h2-5,8-9,11,16,26H,6-7,10,12H2,1H3,(H,28,29)/t16-,20+/m0/s1
InChIKeyCBZHXNDXYMVLHH-OXJNMPFZSA-N
XLogP1.33
TPSA100.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid (CID 164689267) is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid is Cn1ccn2ncc(C(=O)N3CC[C@H](O)[C@](Cc4ccc(F)cc4)(C(=O)O)C3)c12.
What is the InChIKey of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is CBZHXNDXYMVLHH-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-23-8-9-25-17(23)15(11-22-25)18(27)24-7-6-16(26)20(12-24,19(28)29)10-13-2-4-14(21)5-3-13/h2-5,8-9,11,16,26H,6-7,10,12H2,1H3,(H,28,29)/t16-,20+/m0/s1.
What are the key properties of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid?
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164689267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).