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

C23H25ClFN7O5 — CID 158520438

IUPAC[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C23H25ClFN7O5/c1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3/h5-10,14,26H,11-12H2,1-4H3,(H,28,34)
InChIKeyAPKGUCRCMKLOPE-UHFFFAOYSA-N
MW533.95 g/mol
LogP3.08
Rot. Bonds9

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

[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158520438) has the molecular formula C23H25ClFN7O5 and a molecular weight of 533.95 g/mol. Its IUPAC name is [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158520438
Molecular FormulaC23H25ClFN7O5
Molecular Weight533.95 g/mol
Exact Mass533.16
IUPAC Name[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C23H25ClFN7O5/c1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3/h5-10,14,26H,11-12H2,1-4H3,(H,28,34)
InChIKeyAPKGUCRCMKLOPE-UHFFFAOYSA-N
XLogP3.08
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.95
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158520438) is [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1.
What is the InChIKey of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is APKGUCRCMKLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O5/c1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3/h5-10,14,26H,11-12H2,1-4H3,(H,28,34).
What are the key properties of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 533.95 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158520438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).