(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C29H32ClFN5O3P — CID 146225660

IUPAC(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)O)C[C@@H]2C)=NP1(C)=O
InChIInChI=1S/C29H32ClFN5O3P/c1-17(2)20-10-7-9-13-25(20)36-27-22(14-23(30)26(32-27)21-11-6-8-12-24(21)31)28(33-40(36,5)39)34-15-19(4)35(29(37)38)16-18(34)3/h6-14,17-19H,15-16H2,1-5H3,(H,37,38)/t18-,19+,40?/m0/s1
InChIKeyZYIANVWFTFDRSG-FDDJIHBGSA-N
MW584.03 g/mol
LogP7.46
Rot. Bonds3

About (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146225660) has the molecular formula C29H32ClFN5O3P and a molecular weight of 584.03 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146225660
Molecular FormulaC29H32ClFN5O3P
Molecular Weight584.03 g/mol
Exact Mass583.19
IUPAC Name(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)O)C[C@@H]2C)=NP1(C)=O
InChIInChI=1S/C29H32ClFN5O3P/c1-17(2)20-10-7-9-13-25(20)36-27-22(14-23(30)26(32-27)21-11-6-8-12-24(21)31)28(33-40(36,5)39)34-15-19(4)35(29(37)38)16-18(34)3/h6-14,17-19H,15-16H2,1-5H3,(H,37,38)/t18-,19+,40?/m0/s1
InChIKeyZYIANVWFTFDRSG-FDDJIHBGSA-N
XLogP7.46
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146225660) is (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is CC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)O)C[C@@H]2C)=NP1(C)=O.
What is the InChIKey of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is ZYIANVWFTFDRSG-FDDJIHBGSA-N. The full InChI is InChI=1S/C29H32ClFN5O3P/c1-17(2)20-10-7-9-13-25(20)36-27-22(14-23(30)26(32-27)21-11-6-8-12-24(21)31)28(33-40(36,5)39)34-15-19(4)35(29(37)38)16-18(34)3/h6-14,17-19H,15-16H2,1-5H3,(H,37,38)/t18-,19+,40?/m0/s1.
What are the key properties of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 584.03 g/mol, XLogP of 7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146225660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).