2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate

C22H23F3N4O3 — CID 159354523

IUPAC2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIInChI=1S/C19H20N4O.C3H3F3O2/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-2(7)8-3(4,5)6/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);1H3/t14-;/m1./s1
InChIKeyLHTITXSFQLZRIZ-PFEQFJNWSA-N
MW448.45 g/mol
LogP3.66
Rot. Bonds3

About 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate

2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate (PubChem CID 159354523) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate.

Molecular Properties

Compound Name2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
PubChem CID159354523
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIInChI=1S/C19H20N4O.C3H3F3O2/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-2(7)8-3(4,5)6/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);1H3/t14-;/m1./s1
InChIKeyLHTITXSFQLZRIZ-PFEQFJNWSA-N
XLogP3.66
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate?
The IUPAC name of 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate (CID 159354523) is 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate.
What is the SMILES notation for 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate?
The canonical SMILES for 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate is CC(=O)OC(F)(F)F.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.
What is the InChIKey of 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate?
The InChIKey is LHTITXSFQLZRIZ-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H20N4O.C3H3F3O2/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-2(7)8-3(4,5)6/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);1H3/t14-;/m1./s1.
What are the key properties of 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate?
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate has a molecular weight of 448.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate is sourced from PubChem (CID 159354523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).