2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

C22H22F3N5O4 — CID 171931596

IUPAC2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc2cn(-c3ccc(NC(=O)[C@H]4CC[C@H](N)C4)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c21-14-5-4-12(10-14)20(27)23-15-6-8-16(9-7-15)25-11-13-2-1-3-17(19(22)26)18(13)24-25;3-2(4,5)1(6)7/h1-3,6-9,11-12,14H,4-5,10,21H2,(H2,22,26)(H,23,27);(H,6,7)/t12-,14-;/m0./s1
InChIKeyJDLBRJAESBPWIE-KYSPHBLOSA-N
MW477.44 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171931596) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171931596
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc2cn(-c3ccc(NC(=O)[C@H]4CC[C@H](N)C4)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c21-14-5-4-12(10-14)20(27)23-15-6-8-16(9-7-15)25-11-13-2-1-3-17(19(22)26)18(13)24-25;3-2(4,5)1(6)7/h1-3,6-9,11-12,14H,4-5,10,21H2,(H2,22,26)(H,23,27);(H,6,7)/t12-,14-;/m0./s1
InChIKeyJDLBRJAESBPWIE-KYSPHBLOSA-N
XLogP2.82
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(piperidine-3-carbonylamino)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928955
2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87363458
2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362242
2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362459
2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]phenyl]indazole-7-carboxamide
CID 46226329
2-[4-[(1-ethylpiperidine-2-carbonyl)amino]phenyl]indazole-7-carboxamide
CID 87362352
2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ylmethyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 174579090
[3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate
CID 67339570
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
CID 175153645
amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 158186110
2-(4-cyclohexylphenyl)indazole-7-carboxamide
CID 129198392
2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928974

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171931596) is 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc2cn(-c3ccc(NC(=O)[C@H]4CC[C@H](N)C4)cc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JDLBRJAESBPWIE-KYSPHBLOSA-N. The full InChI is InChI=1S/C20H21N5O2.C2HF3O2/c21-14-5-4-12(10-14)20(27)23-15-6-8-16(9-7-15)25-11-13-2-1-3-17(19(22)26)18(13)24-25;3-2(4,5)1(6)7/h1-3,6-9,11-12,14H,4-5,10,21H2,(H2,22,26)(H,23,27);(H,6,7)/t12-,14-;/m0./s1.
What are the key properties of 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).