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

C29H33ClFN5O3P+ — CID 146225659

IUPAC(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-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)=N[P+]1(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/h6-14,17-19,39H,15-16H2,1-5H3/p+1/t18-,19+,40?/m0/s1
InChIKeyTXCRNTMLCTWSCK-FDDJIHBGSA-O
MW585.04 g/mol
LogP7.02
Rot. Bonds3

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

(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146225659) has the molecular formula C29H33ClFN5O3P+ and a molecular weight of 585.04 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146225659
Molecular FormulaC29H33ClFN5O3P+
Molecular Weight585.04 g/mol
Exact Mass584.20
IUPAC Name(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-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)=N[P+]1(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/h6-14,17-19,39H,15-16H2,1-5H3/p+1/t18-,19+,40?/m0/s1
InChIKeyTXCRNTMLCTWSCK-FDDJIHBGSA-O
XLogP7.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.04
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146225659) is (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-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)=N[P+]1(C)O.
What is the InChIKey of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is TXCRNTMLCTWSCK-FDDJIHBGSA-O. 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/h6-14,17-19,39H,15-16H2,1-5H3/p+1/t18-,19+,40?/m0/s1.
What are the key properties of (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 585.04 g/mol, XLogP of 7.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146225659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).