(3S)-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]-3-methylpiperazine-1-carboxylic acid

C28H31ClFN5O3P+ — CID 146225650

IUPAC(3S)-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]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2CCN(C(=O)O)C[C@@H]2C)=N[P+]1(C)O
InChIInChI=1S/C28H30ClFN5O3P/c1-17(2)19-9-6-8-12-24(19)35-26-21(15-22(29)25(31-26)20-10-5-7-11-23(20)30)27(32-39(35,4)38)34-14-13-33(28(36)37)16-18(34)3/h5-12,15,17-18,38H,13-14,16H2,1-4H3/p+1/t18-,39?/m0/s1
InChIKeyVVOXLBIRQQGHBO-KSANNRCLSA-O
MW571.01 g/mol
LogP6.63
Rot. Bonds3

About (3S)-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]-3-methylpiperazine-1-carboxylic acid

(3S)-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]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146225650) has the molecular formula C28H31ClFN5O3P+ and a molecular weight of 571.01 g/mol. Its IUPAC name is (3S)-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]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-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]-3-methylpiperazine-1-carboxylic acid
PubChem CID146225650
Molecular FormulaC28H31ClFN5O3P+
Molecular Weight571.01 g/mol
Exact Mass570.18
IUPAC Name(3S)-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]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2CCN(C(=O)O)C[C@@H]2C)=N[P+]1(C)O
InChIInChI=1S/C28H30ClFN5O3P/c1-17(2)19-9-6-8-12-24(19)35-26-21(15-22(29)25(31-26)20-10-5-7-11-23(20)30)27(32-39(35,4)38)34-14-13-33(28(36)37)16-18(34)3/h5-12,15,17-18,38H,13-14,16H2,1-4H3/p+1/t18-,39?/m0/s1
InChIKeyVVOXLBIRQQGHBO-KSANNRCLSA-O
XLogP6.63
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.01
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-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]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-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]-3-methylpiperazine-1-carboxylic acid (CID 146225650) is (3S)-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]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-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]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-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]-3-methylpiperazine-1-carboxylic acid is CC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2CCN(C(=O)O)C[C@@H]2C)=N[P+]1(C)O.
What is the InChIKey of (3S)-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]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is VVOXLBIRQQGHBO-KSANNRCLSA-O. The full InChI is InChI=1S/C28H30ClFN5O3P/c1-17(2)19-9-6-8-12-24(19)35-26-21(15-22(29)25(31-26)20-10-5-7-11-23(20)30)27(32-39(35,4)38)34-14-13-33(28(36)37)16-18(34)3/h5-12,15,17-18,38H,13-14,16H2,1-4H3/p+1/t18-,39?/m0/s1.
What are the key properties of (3S)-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]-3-methylpiperazine-1-carboxylic acid?
(3S)-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]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 571.01 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146225650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).