[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C23H23Cl2FN6O5 — CID 158159744

IUPAC[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)c(F)c1Cl
InChIInChI=1S/C23H23Cl2FN6O5/c1-13-6-7-16(15(24)9-13)29-22(34)19-18(26)20(25)32(30-19)12-37-23(35)31(3)21-14(5-4-8-28-21)11-36-17(33)10-27-2/h4-9,27H,10-12H2,1-3H3,(H,29,34)
InChIKeyGNUQMBUZECWADE-UHFFFAOYSA-N
MW553.38 g/mol
LogP3.78
Rot. Bonds9

About [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158159744) has the molecular formula C23H23Cl2FN6O5 and a molecular weight of 553.38 g/mol. Its IUPAC name is [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158159744
Molecular FormulaC23H23Cl2FN6O5
Molecular Weight553.38 g/mol
Exact Mass552.11
IUPAC Name[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)c(F)c1Cl
InChIInChI=1S/C23H23Cl2FN6O5/c1-13-6-7-16(15(24)9-13)29-22(34)19-18(26)20(25)32(30-19)12-37-23(35)31(3)21-14(5-4-8-28-21)11-36-17(33)10-27-2/h4-9,27H,10-12H2,1-3H3,(H,29,34)
InChIKeyGNUQMBUZECWADE-UHFFFAOYSA-N
XLogP3.78
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158820689
[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157407799
bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
CID 158914628
[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 142619400
[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 175673822
1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride
CID 156628861
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate
CID 159197037
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
2-bromo-N-(2-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 113255059
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
CID 160904980

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158159744) is [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)c(F)c1Cl.
What is the InChIKey of [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is GNUQMBUZECWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O5/c1-13-6-7-16(15(24)9-13)29-22(34)19-18(26)20(25)32(30-19)12-37-23(35)31(3)21-14(5-4-8-28-21)11-36-17(33)10-27-2/h4-9,27H,10-12H2,1-3H3,(H,29,34).
What are the key properties of [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 553.38 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158159744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).