[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C23H23Cl2FN6O5 — CID 154649907

IUPAC[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1F
InChIInChI=1S/C23H23Cl2FN6O5/c1-13(32-19(26)10-18(30-32)22(34)29-17-7-6-15(24)9-16(17)25)37-23(35)31(3)21-14(5-4-8-28-21)12-36-20(33)11-27-2/h4-10,13,27H,11-12H2,1-3H3,(H,29,34)
InChIKeyWCQHBMRLBVYMFY-UHFFFAOYSA-N
MW553.38 g/mol
LogP4.03
Rot. Bonds9

About [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649907) has the molecular formula C23H23Cl2FN6O5 and a molecular weight of 553.38 g/mol. Its IUPAC name is [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID154649907
Molecular FormulaC23H23Cl2FN6O5
Molecular Weight553.38 g/mol
Exact Mass552.11
IUPAC Name[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1F
InChIInChI=1S/C23H23Cl2FN6O5/c1-13(32-19(26)10-18(30-32)22(34)29-17-7-6-15(24)9-16(17)25)37-23(35)31(3)21-14(5-4-8-28-21)12-36-20(33)11-27-2/h4-10,13,27H,11-12H2,1-3H3,(H,29,34)
InChIKeyWCQHBMRLBVYMFY-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-(4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 86279105
[1-(3-Chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
CID 50905205
[1-(3-Chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
CID 50905207
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate
CID 50905432
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate
CID 50905433
Ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907129
Ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907333
Ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate
CID 50907541
Butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907542
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
CID 50908211
[5-[[4-Chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
CID 50908212
[5-[[2-(Tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
CID 50908444

Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649907) is [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1F.
What is the InChIKey of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is WCQHBMRLBVYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O5/c1-13(32-19(26)10-18(30-32)22(34)29-17-7-6-15(24)9-16(17)25)37-23(35)31(3)21-14(5-4-8-28-21)12-36-20(33)11-27-2/h4-10,13,27H,11-12H2,1-3H3,(H,29,34).
What are the key properties of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 553.38 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).