(2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid

C24H31ClFN5O2 — CID 146225666

IUPAC(2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILES[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1NCC(C)(C)C)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C24H31ClFN5O2/c1-14-12-31(23(32)33)15(2)11-30(14)21(27)17-10-18(25)20(16-8-6-7-9-19(16)26)29-22(17)28-13-24(3,4)5/h6-10,14-15,27H,11-13H2,1-5H3,(H,28,29)(H,32,33)/b27-21-/t14-,15+/m0/s1
InChIKeyNMKYVLNRPFSIDF-GDOBZGOFSA-N
MW476.00 g/mol
LogP5.40
Rot. Bonds4

About (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146225666) has the molecular formula C24H31ClFN5O2 and a molecular weight of 476.00 g/mol. Its IUPAC name is (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146225666
Molecular FormulaC24H31ClFN5O2
Molecular Weight476.00 g/mol
Exact Mass475.22
IUPAC Name(2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILES[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1NCC(C)(C)C)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C24H31ClFN5O2/c1-14-12-31(23(32)33)15(2)11-30(14)21(27)17-10-18(25)20(16-8-6-7-9-19(16)26)29-22(17)28-13-24(3,4)5/h6-10,14-15,27H,11-13H2,1-5H3,(H,28,29)(H,32,33)/b27-21-/t14-,15+/m0/s1
InChIKeyNMKYVLNRPFSIDF-GDOBZGOFSA-N
XLogP5.40
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146225666) is (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid is [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1NCC(C)(C)C)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is NMKYVLNRPFSIDF-GDOBZGOFSA-N. The full InChI is InChI=1S/C24H31ClFN5O2/c1-14-12-31(23(32)33)15(2)11-30(14)21(27)17-10-18(25)20(16-8-6-7-9-19(16)26)29-22(17)28-13-24(3,4)5/h6-10,14-15,27H,11-13H2,1-5H3,(H,28,29)(H,32,33)/b27-21-/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 476.00 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146225666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).