(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C24H23Cl2FN6O6 — CID 175753039

IUPAC(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCOC(=O)C1(Cc2nc(Cl)nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2c(Cl)cc(F)cc21
InChIInChI=1S/C24H23Cl2FN6O6/c1-39-21(34)24(5-2-3-15-16(24)9-13(27)10-17(15)25)11-18-19(33(37)38)20(30-22(26)29-18)31-7-8-32(23(35)36)14(12-31)4-6-28/h9-10,14H,2-5,7-8,11-12H2,1H3,(H,35,36)/t14-,24?/m0/s1
InChIKeyUKEXWMLWHSRRBX-LNYMIDHXSA-N
MW581.39 g/mol
LogP3.90
Rot. Bonds6

About (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175753039) has the molecular formula C24H23Cl2FN6O6 and a molecular weight of 581.39 g/mol. Its IUPAC name is (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID175753039
Molecular FormulaC24H23Cl2FN6O6
Molecular Weight581.39 g/mol
Exact Mass580.10
IUPAC Name(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCOC(=O)C1(Cc2nc(Cl)nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2c(Cl)cc(F)cc21
InChIInChI=1S/C24H23Cl2FN6O6/c1-39-21(34)24(5-2-3-15-16(24)9-13(27)10-17(15)25)11-18-19(33(37)38)20(30-22(26)29-18)31-7-8-32(23(35)36)14(12-31)4-6-28/h9-10,14H,2-5,7-8,11-12H2,1H3,(H,35,36)/t14-,24?/m0/s1
InChIKeyUKEXWMLWHSRRBX-LNYMIDHXSA-N
XLogP3.90
TPSA162.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523522
tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523467
4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid
CID 175251806
(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155321707
methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 164523428
4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310651
2-[(2S)-4-[8-chloro-6-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122746
(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 166665072
(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310728
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547
(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
CID 174225814
(2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225809

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175753039) is (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is COC(=O)C1(Cc2nc(Cl)nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2c(Cl)cc(F)cc21.
What is the InChIKey of (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is UKEXWMLWHSRRBX-LNYMIDHXSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O6/c1-39-21(34)24(5-2-3-15-16(24)9-13(27)10-17(15)25)11-18-19(33(37)38)20(30-22(26)29-18)31-7-8-32(23(35)36)14(12-31)4-6-28/h9-10,14H,2-5,7-8,11-12H2,1H3,(H,35,36)/t14-,24?/m0/s1.
What are the key properties of (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 581.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175753039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).