2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H31F6N5O5 — CID 171928974

IUPAC2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)c1cccc2cn(-c3ccc(CNC4CCCN(Cc5ccccc5)C4)cc3)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O.2C2HF3O2/c28-27(33)25-10-4-8-22-18-32(30-26(22)25)24-13-11-20(12-14-24)16-29-23-9-5-15-31(19-23)17-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h1-4,6-8,10-14,18,23,29H,5,9,15-17,19H2,(H2,28,33);2*(H,6,7)
InChIKeyCCWPARBQEGUVFD-UHFFFAOYSA-N
MW667.61 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171928974) has the molecular formula C31H31F6N5O5 and a molecular weight of 667.61 g/mol. Its IUPAC name is 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171928974
Molecular FormulaC31H31F6N5O5
Molecular Weight667.61 g/mol
Exact Mass667.22
IUPAC Name2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)c1cccc2cn(-c3ccc(CNC4CCCN(Cc5ccccc5)C4)cc3)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O.2C2HF3O2/c28-27(33)25-10-4-8-22-18-32(30-26(22)25)24-13-11-20(12-14-24)16-29-23-9-5-15-31(19-23)17-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h1-4,6-8,10-14,18,23,29H,5,9,15-17,19H2,(H2,28,33);2*(H,6,7)
InChIKeyCCWPARBQEGUVFD-UHFFFAOYSA-N
XLogP5.15
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3-pyridin-2-ylpyrrolidin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 174684039
2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171930396
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
2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928768
2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide
CID 87362155
2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171924063
2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]indazole-7-carboxamide
CID 87362190
2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide
CID 87361996
2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171930293
2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171929392
2-[4-(1-oxa-9-azaspiro[4.5]decan-9-ylmethyl)phenyl]indazole-7-carboxamide
CID 87362276
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
CID 170171391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171928974) is 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(=O)c1cccc2cn(-c3ccc(CNC4CCCN(Cc5ccccc5)C4)cc3)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CCWPARBQEGUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.2C2HF3O2/c28-27(33)25-10-4-8-22-18-32(30-26(22)25)24-13-11-20(12-14-24)16-29-23-9-5-15-31(19-23)17-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h1-4,6-8,10-14,18,23,29H,5,9,15-17,19H2,(H2,28,33);2*(H,6,7).
What are the key properties of 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171928974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).