1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H26BrF7N4O6S — CID 129166252

IUPAC1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(C2CCN(Cc3cc(OC(F)(F)F)ccc3Br)CC2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25BrF4N4O4S.C2HF3O2/c1-14-19-11-20(24(35)32-39(36,37)18-3-4-18)22(27)12-23(19)34(31-14)16-6-8-33(9-7-16)13-15-10-17(2-5-21(15)26)38-25(28,29)30;3-2(4,5)1(6)7/h2,5,10-12,16,18H,3-4,6-9,13H2,1H3,(H,32,35);(H,6,7)
InChIKeyKPNGLEIINJBZFM-UHFFFAOYSA-N
MW747.48 g/mol
LogP5.84
Rot. Bonds7

About 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid

1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 129166252) has the molecular formula C27H26BrF7N4O6S and a molecular weight of 747.48 g/mol. Its IUPAC name is 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID129166252
Molecular FormulaC27H26BrF7N4O6S
Molecular Weight747.48 g/mol
Exact Mass746.06
IUPAC Name1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(C2CCN(Cc3cc(OC(F)(F)F)ccc3Br)CC2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25BrF4N4O4S.C2HF3O2/c1-14-19-11-20(24(35)32-39(36,37)18-3-4-18)22(27)12-23(19)34(31-14)16-6-8-33(9-7-16)13-15-10-17(2-5-21(15)26)38-25(28,29)30;3-2(4,5)1(6)7/h2,5,10-12,16,18H,3-4,6-9,13H2,1H3,(H,32,35);(H,6,7)
InChIKeyKPNGLEIINJBZFM-UHFFFAOYSA-N
XLogP5.84
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 129166252) is 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1nn(C2CCN(Cc3cc(OC(F)(F)F)ccc3Br)CC2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPNGLEIINJBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF4N4O4S.C2HF3O2/c1-14-19-11-20(24(35)32-39(36,37)18-3-4-18)22(27)12-23(19)34(31-14)16-6-8-33(9-7-16)13-15-10-17(2-5-21(15)26)38-25(28,29)30;3-2(4,5)1(6)7/h2,5,10-12,16,18H,3-4,6-9,13H2,1H3,(H,32,35);(H,6,7).
What are the key properties of 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 747.48 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129166252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).