1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide

C21H21ClFN5O4 — CID 130299874

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C21H21ClFN5O4/c22-15-6-3-4-13(19(15)23)10-25-17(30)11-27(8-9-29)18(31)12-28-16-7-2-1-5-14(16)20(26-28)21(24)32/h1-7,29H,8-12H2,(H2,24,32)(H,25,30)
InChIKeySXUVGZOFHFQLJM-UHFFFAOYSA-N
MW461.88 g/mol
LogP1.07
Rot. Bonds9

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299874) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299874
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C21H21ClFN5O4/c22-15-6-3-4-13(19(15)23)10-25-17(30)11-27(8-9-29)18(31)12-28-16-7-2-1-5-14(16)20(26-28)21(24)32/h1-7,29H,8-12H2,(H2,24,32)(H,25,30)
InChIKeySXUVGZOFHFQLJM-UHFFFAOYSA-N
XLogP1.07
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299874) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is SXUVGZOFHFQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c22-15-6-3-4-13(19(15)23)10-25-17(30)11-27(8-9-29)18(31)12-28-16-7-2-1-5-14(16)20(26-28)21(24)32/h1-7,29H,8-12H2,(H2,24,32)(H,25,30).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 461.88 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).