5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid

C20H17ClF2N4O4 — CID 175155415

IUPAC5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid
SMILESNC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C(CCl)CC(F)C(=O)O)cc3)nc12
InChIInChI=1S/C20H17ClF2N4O4/c21-8-10(6-16(23)20(30)31)19(29)25-13-1-3-14(4-2-13)27-9-11-5-12(22)7-15(18(24)28)17(11)26-27/h1-5,7,9-10,16H,6,8H2,(H2,24,28)(H,25,29)(H,30,31)
InChIKeyNITRZLVSNQHPAI-UHFFFAOYSA-N
MW450.83 g/mol
LogP2.87
Rot. Bonds8

About 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid

5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid (PubChem CID 175155415) has the molecular formula C20H17ClF2N4O4 and a molecular weight of 450.83 g/mol. Its IUPAC name is 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid
PubChem CID175155415
Molecular FormulaC20H17ClF2N4O4
Molecular Weight450.83 g/mol
Exact Mass450.09
IUPAC Name5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid
SMILESNC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C(CCl)CC(F)C(=O)O)cc3)nc12
InChIInChI=1S/C20H17ClF2N4O4/c21-8-10(6-16(23)20(30)31)19(29)25-13-1-3-14(4-2-13)27-9-11-5-12(22)7-15(18(24)28)17(11)26-27/h1-5,7,9-10,16H,6,8H2,(H2,24,28)(H,25,29)(H,30,31)
InChIKeyNITRZLVSNQHPAI-UHFFFAOYSA-N
XLogP2.87
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]phenyl]indazole-7-carboxamide
CID 16750545
[3-[[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175258614
5-fluoro-2-[3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]phenyl]indazole-7-carboxamide;methane;2,2,2-trifluoroacetic acid
CID 175150391
5-fluoro-2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 24958203
5-fluoro-2-[4-[(3S)-3-fluoropiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 146556789
5-fluoro-2-[3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
CID 175150389
amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate
CID 150773102
2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171932634
2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171927230
2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]indazole-7-carboxamide
CID 87362190
2-[4-[(1-ethylpiperidine-2-carbonyl)amino]phenyl]indazole-7-carboxamide
CID 87362352
2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171931596

Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid?
The IUPAC name of 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid (CID 175155415) is 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid is NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C(CCl)CC(F)C(=O)O)cc3)nc12.
What is the InChIKey of 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid?
The InChIKey is NITRZLVSNQHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O4/c21-8-10(6-16(23)20(30)31)19(29)25-13-1-3-14(4-2-13)27-9-11-5-12(22)7-15(18(24)28)17(11)26-27/h1-5,7,9-10,16H,6,8H2,(H2,24,28)(H,25,29)(H,30,31).
What are the key properties of 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid?
5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid has a molecular weight of 450.83 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid is sourced from PubChem (CID 175155415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).