[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C23H22BrCl2FN6O5 — CID 154649951

IUPAC[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(F)cc2Cl)c(Br)c1Cl
InChIInChI=1S/C23H22BrCl2FN6O5/c1-12(38-23(36)32(3)21-13(5-4-8-29-21)11-37-17(34)10-28-2)33-20(26)18(24)19(31-33)22(35)30-16-7-6-14(27)9-15(16)25/h4-9,12,28H,10-11H2,1-3H3,(H,30,35)
InChIKeyMHOUWOUWWJQDHU-UHFFFAOYSA-N
MW632.27 g/mol
LogP4.79
Rot. Bonds9

About [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649951) has the molecular formula C23H22BrCl2FN6O5 and a molecular weight of 632.27 g/mol. Its IUPAC name is [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID154649951
Molecular FormulaC23H22BrCl2FN6O5
Molecular Weight632.27 g/mol
Exact Mass630.02
IUPAC Name[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(F)cc2Cl)c(Br)c1Cl
InChIInChI=1S/C23H22BrCl2FN6O5/c1-12(38-23(36)32(3)21-13(5-4-8-29-21)11-37-17(34)10-28-2)33-20(26)18(24)19(31-33)22(35)30-16-7-6-14(27)9-15(16)25/h4-9,12,28H,10-11H2,1-3H3,(H,30,35)
InChIKeyMHOUWOUWWJQDHU-UHFFFAOYSA-N
XLogP4.79
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.27
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649951) is [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(F)cc2Cl)c(Br)c1Cl.
What is the InChIKey of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is MHOUWOUWWJQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2FN6O5/c1-12(38-23(36)32(3)21-13(5-4-8-29-21)11-37-17(34)10-28-2)33-20(26)18(24)19(31-33)22(35)30-16-7-6-14(27)9-15(16)25/h4-9,12,28H,10-11H2,1-3H3,(H,30,35).
What are the key properties of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 632.27 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).