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

C22H21ClFN5O4 — CID 130300062

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2COC2)c2ccccc12
InChIInChI=1S/C22H21ClFN5O4/c23-16-6-3-4-13(20(16)24)8-26-18(30)9-28(14-11-33-12-14)19(31)10-29-17-7-2-1-5-15(17)21(27-29)22(25)32/h1-7,14H,8-12H2,(H2,25,32)(H,26,30)
InChIKeyCLOFJAABAMVVSH-UHFFFAOYSA-N
MW473.89 g/mol
LogP1.47
Rot. Bonds8

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300062) has the molecular formula C22H21ClFN5O4 and a molecular weight of 473.89 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130300062
Molecular FormulaC22H21ClFN5O4
Molecular Weight473.89 g/mol
Exact Mass473.13
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2COC2)c2ccccc12
InChIInChI=1S/C22H21ClFN5O4/c23-16-6-3-4-13(20(16)24)8-26-18(30)9-28(14-11-33-12-14)19(31)10-29-17-7-2-1-5-15(17)21(27-29)22(25)32/h1-7,14H,8-12H2,(H2,25,32)(H,26,30)
InChIKeyCLOFJAABAMVVSH-UHFFFAOYSA-N
XLogP1.47
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 51.47
H-Bond Donors ≤ 52
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]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130300062) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2COC2)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is CLOFJAABAMVVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O4/c23-16-6-3-4-13(20(16)24)8-26-18(30)9-28(14-11-33-12-14)19(31)10-29-17-7-2-1-5-15(17)21(27-29)22(25)32/h1-7,14H,8-12H2,(H2,25,32)(H,26,30).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 473.89 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 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]-(oxetan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).