(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid

C19H21FN4O3 — CID 56744118

IUPAC(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)N2CC(n3cccn3)C2)[C@@H]1c1ccccc1F
InChIInChI=1S/C19H21FN4O3/c1-22-16(19(26)27)9-14(17(22)13-5-2-3-6-15(13)20)18(25)23-10-12(11-23)24-8-4-7-21-24/h2-8,12,14,16-17H,9-11H2,1H3,(H,26,27)/t14-,16-,17-/m0/s1
InChIKeyPWIIDCBVTNHQOL-XIRDDKMYSA-N
MW372.40 g/mol
LogP1.55
Rot. Bonds4

About (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 56744118) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID56744118
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)N2CC(n3cccn3)C2)[C@@H]1c1ccccc1F
InChIInChI=1S/C19H21FN4O3/c1-22-16(19(26)27)9-14(17(22)13-5-2-3-6-15(13)20)18(25)23-10-12(11-23)24-8-4-7-21-24/h2-8,12,14,16-17H,9-11H2,1H3,(H,26,27)/t14-,16-,17-/m0/s1
InChIKeyPWIIDCBVTNHQOL-XIRDDKMYSA-N
XLogP1.55
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 56744118) is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid is CN1[C@H](C(=O)O)C[C@H](C(=O)N2CC(n3cccn3)C2)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PWIIDCBVTNHQOL-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-22-16(19(26)27)9-14(17(22)13-5-2-3-6-15(13)20)18(25)23-10-12(11-23)24-8-4-7-21-24/h2-8,12,14,16-17H,9-11H2,1H3,(H,26,27)/t14-,16-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(3-pyrazol-1-ylazetidine-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56744118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).