2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

C22H22F3N5O4 — CID 87363458

IUPAC2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESC[NH+]1CC[C@@H](C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c1-24-10-9-14(11-24)20(27)22-15-5-7-16(8-6-15)25-12-13-3-2-4-17(19(21)26)18(13)23-25;3-2(4,5)1(6)7/h2-8,12,14H,9-11H2,1H3,(H2,21,26)(H,22,27);(H,6,7)/t14-;/m1./s1
InChIKeyZFHKOGBJIBGSFK-PFEQFJNWSA-N
MW477.44 g/mol
LogP-0.10
Rot. Bonds4

About 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87363458) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
PubChem CID87363458
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESC[NH+]1CC[C@@H](C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c1-24-10-9-14(11-24)20(27)22-15-5-7-16(8-6-15)25-12-13-3-2-4-17(19(21)26)18(13)23-25;3-2(4,5)1(6)7/h2-8,12,14H,9-11H2,1H3,(H2,21,26)(H,22,27);(H,6,7)/t14-;/m1./s1
InChIKeyZFHKOGBJIBGSFK-PFEQFJNWSA-N
XLogP-0.10
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362459
2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362242
2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171931596
2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362499
2-[4-(piperidine-3-carbonylamino)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928955
2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 67339996
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
[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-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171927230
2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171929399
2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171932634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (CID 87363458) is 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is C[NH+]1CC[C@@H](C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is ZFHKOGBJIBGSFK-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H21N5O2.C2HF3O2/c1-24-10-9-14(11-24)20(27)22-15-5-7-16(8-6-15)25-12-13-3-2-4-17(19(21)26)18(13)23-25;3-2(4,5)1(6)7/h2-8,12,14H,9-11H2,1H3,(H2,21,26)(H,22,27);(H,6,7)/t14-;/m1./s1.
What are the key properties of 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 477.44 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87363458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).