(2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid

C19H26FN5O3 — CID 174054800

IUPAC(2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NN=C(N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C19H26FN5O3/c1-11-10-25(19(27)28)12(2)9-24(11)16(13-5-7-15(20)8-6-13)18(26)23-22-17(21)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H2,21,22)(H,23,26)(H,27,28)/t11?,12-,16?/m0/s1
InChIKeyNNYJROPGKXKKQW-BGMSHATGSA-N
MW391.45 g/mol
LogP1.74
Rot. Bonds5

About (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 174054800) has the molecular formula C19H26FN5O3 and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID174054800
Molecular FormulaC19H26FN5O3
Molecular Weight391.45 g/mol
Exact Mass391.20
IUPAC Name(2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NN=C(N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C19H26FN5O3/c1-11-10-25(19(27)28)12(2)9-24(11)16(13-5-7-15(20)8-6-13)18(26)23-22-17(21)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H2,21,22)(H,23,26)(H,27,28)/t11?,12-,16?/m0/s1
InChIKeyNNYJROPGKXKKQW-BGMSHATGSA-N
XLogP1.74
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide
CID 71870935
3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68501463
(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466296
(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466852
(2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146467011
tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146529456
N'-[2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetyl]cyclopropanecarbohydrazide
CID 146529804
tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 153384492
tert-butyl (2S,5R)-4-[3-[[amino(cyclopropyl)methylidene]amino]-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
CID 159280218
tert-butyl (2S,5R)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 160275408
tert-butyl (2S)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 169079821
(2S)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 169752328

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 174054800) is (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NN=C(N)C1CC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is NNYJROPGKXKKQW-BGMSHATGSA-N. The full InChI is InChI=1S/C19H26FN5O3/c1-11-10-25(19(27)28)12(2)9-24(11)16(13-5-7-15(20)8-6-13)18(26)23-22-17(21)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H2,21,22)(H,23,26)(H,27,28)/t11?,12-,16?/m0/s1.
What are the key properties of (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174054800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).