methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate

C24H25ClFN5O5 — CID 130300183

IUPACmethyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C
InChIInChI=1S/C24H25ClFN5O5/c1-13(2)30(11-19(32)28-10-15-5-4-6-17(25)21(15)26)20(33)12-31-18-8-7-14(24(35)36-3)9-16(18)22(29-31)23(27)34/h4-9,13H,10-12H2,1-3H3,(H2,27,34)(H,28,32)
InChIKeyTYFNWWPMQLFBDW-UHFFFAOYSA-N
MW517.95 g/mol
LogP2.27
Rot. Bonds9

About methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate

methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate (PubChem CID 130300183) has the molecular formula C24H25ClFN5O5 and a molecular weight of 517.95 g/mol. Its IUPAC name is methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
PubChem CID130300183
Molecular FormulaC24H25ClFN5O5
Molecular Weight517.95 g/mol
Exact Mass517.15
IUPAC Namemethyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C
InChIInChI=1S/C24H25ClFN5O5/c1-13(2)30(11-19(32)28-10-15-5-4-6-17(25)21(15)26)20(33)12-31-18-8-7-14(24(35)36-3)9-16(18)22(29-31)23(27)34/h4-9,13H,10-12H2,1-3H3,(H2,27,34)(H,28,32)
InChIKeyTYFNWWPMQLFBDW-UHFFFAOYSA-N
XLogP2.27
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?
The IUPAC name of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate (CID 130300183) is methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate.
What is the SMILES notation for methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C.
What is the InChIKey of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?
The InChIKey is TYFNWWPMQLFBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O5/c1-13(2)30(11-19(32)28-10-15-5-4-6-17(25)21(15)26)20(33)12-31-18-8-7-14(24(35)36-3)9-16(18)22(29-31)23(27)34/h4-9,13H,10-12H2,1-3H3,(H2,27,34)(H,28,32).
What are the key properties of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?
methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate has a molecular weight of 517.95 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate is sourced from PubChem (CID 130300183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).