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

C23H24ClFN6O5 — CID 158159741

IUPAC[2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)cc1F
InChIInChI=1S/C23H24ClFN6O5/c1-14-6-7-17(16(24)9-14)28-22(33)18-10-19(25)31(29-18)13-36-23(34)30(3)21-15(5-4-8-27-21)12-35-20(32)11-26-2/h4-10,26H,11-13H2,1-3H3,(H,28,33)
InChIKeyAGFZFOMKUZVTOL-UHFFFAOYSA-N
MW518.93 g/mol
LogP3.12
Rot. Bonds9

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

[2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158159741) has the molecular formula C23H24ClFN6O5 and a molecular weight of 518.93 g/mol. Its IUPAC name is [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158159741
Molecular FormulaC23H24ClFN6O5
Molecular Weight518.93 g/mol
Exact Mass518.15
IUPAC Name[2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)cc1F
InChIInChI=1S/C23H24ClFN6O5/c1-14-6-7-17(16(24)9-14)28-22(33)18-10-19(25)31(29-18)13-36-23(34)30(3)21-15(5-4-8-27-21)12-35-20(32)11-26-2/h4-10,26H,11-13H2,1-3H3,(H,28,33)
InChIKeyAGFZFOMKUZVTOL-UHFFFAOYSA-N
XLogP3.12
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158159741) is [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)cc1F.
What is the InChIKey of [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is AGFZFOMKUZVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O5/c1-14-6-7-17(16(24)9-14)28-22(33)18-10-19(25)31(29-18)13-36-23(34)30(3)21-15(5-4-8-27-21)12-35-20(32)11-26-2/h4-10,26H,11-13H2,1-3H3,(H,28,33).
What are the key properties of [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 518.93 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158159741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).