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

C21H21ClFN5O3 — CID 130299550

IUPAC1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C21H21ClFN5O3/c1-21(2,20(31)25-10-12-6-5-8-14(22)17(12)23)26-16(29)11-28-15-9-4-3-7-13(15)18(27-28)19(24)30/h3-9H,10-11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,29)
InChIKeyWZHMYDKPURFMHU-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.14
Rot. Bonds7

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

1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299550) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299550
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C21H21ClFN5O3/c1-21(2,20(31)25-10-12-6-5-8-14(22)17(12)23)26-16(29)11-28-15-9-4-3-7-13(15)18(27-28)19(24)30/h3-9H,10-11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,29)
InChIKeyWZHMYDKPURFMHU-UHFFFAOYSA-N
XLogP2.14
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2,2-dimethylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299832
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300226
1-[2-[[5-(3-chloro-2-fluorophenyl)-2-ethyl-4-oxopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 139507757
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
4-(3-amino-3-oxopropyl)-1-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]indazole-3-carboxamide
CID 175764467
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-4-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300094
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300155
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropylacetamide;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[(1S)-2-[(3-chloro-2-fluorophenyl)methylamino]-1-cyclopropyl-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 161464323
1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217446
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3R)-piperidin-3-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299961
5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 158932124

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299550) is 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is WZHMYDKPURFMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-21(2,20(31)25-10-12-6-5-8-14(22)17(12)23)26-16(29)11-28-15-9-4-3-7-13(15)18(27-28)19(24)30/h3-9H,10-11H2,1-2H3,(H2,24,30)(H,25,31)(H,26,29).
What are the key properties of 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).