1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide

C28H26ClFN8O4 — CID 130299803

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccccn3)cc12
InChIInChI=1S/C28H26ClFN8O4/c29-20-5-3-4-16(25(20)30)13-33-23(39)14-37(18-8-9-18)24(40)15-38-21-10-7-17(12-19(21)26(36-38)27(31)41)34-28(42)35-22-6-1-2-11-32-22/h1-7,10-12,18H,8-9,13-15H2,(H2,31,41)(H,33,39)(H2,32,34,35,42)
InChIKeySAMFXNUUDIHKAC-UHFFFAOYSA-N
MW593.02 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide (PubChem CID 130299803) has the molecular formula C28H26ClFN8O4 and a molecular weight of 593.02 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide
PubChem CID130299803
Molecular FormulaC28H26ClFN8O4
Molecular Weight593.02 g/mol
Exact Mass592.17
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccccn3)cc12
InChIInChI=1S/C28H26ClFN8O4/c29-20-5-3-4-16(25(20)30)13-33-23(39)14-37(18-8-9-18)24(40)15-38-21-10-7-17(12-19(21)26(36-38)27(31)41)34-28(42)35-22-6-1-2-11-32-22/h1-7,10-12,18H,8-9,13-15H2,(H2,31,41)(H,33,39)(H2,32,34,35,42)
InChIKeySAMFXNUUDIHKAC-UHFFFAOYSA-N
XLogP3.27
TPSA164.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.02
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide (CID 130299803) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccccn3)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide?
The InChIKey is SAMFXNUUDIHKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O4/c29-20-5-3-4-16(25(20)30)13-33-23(39)14-37(18-8-9-18)24(40)15-38-21-10-7-17(12-19(21)26(36-38)27(31)41)34-28(42)35-22-6-1-2-11-32-22/h1-7,10-12,18H,8-9,13-15H2,(H2,31,41)(H,33,39)(H2,32,34,35,42).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide has a molecular weight of 593.02 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(pyridin-2-ylcarbamoylamino)indazole-3-carboxamide is sourced from PubChem (CID 130299803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).