6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole

C31H41F2N7O4S2 — CID 158199150

IUPAC6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole
SMILESCS(=O)(=O)N1CCC(c2cc(C(F)F)cc3[nH]ncc23)CC1.CS(=O)(=O)N1CCC(c2cc(N3CCCC3)cc3[nH]ncc23)CC1
InChIInChI=1S/C17H24N4O2S.C14H17F2N3O2S/c1-24(22,23)21-8-4-13(5-9-21)15-10-14(20-6-2-3-7-20)11-17-16(15)12-18-19-17;1-22(20,21)19-4-2-9(3-5-19)11-6-10(14(15)16)7-13-12(11)8-17-18-13/h10-13H,2-9H2,1H3,(H,18,19);6-9,14H,2-5H2,1H3,(H,17,18)
InChIKeyGASHXDFMZNZZPN-UHFFFAOYSA-N
MW677.84 g/mol
LogP4.94
Rot. Bonds6

About 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole

6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole (PubChem CID 158199150) has the molecular formula C31H41F2N7O4S2 and a molecular weight of 677.84 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole.

Molecular Properties

Compound Name6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole
PubChem CID158199150
Molecular FormulaC31H41F2N7O4S2
Molecular Weight677.84 g/mol
Exact Mass677.26
IUPAC Name6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole
SMILESCS(=O)(=O)N1CCC(c2cc(C(F)F)cc3[nH]ncc23)CC1.CS(=O)(=O)N1CCC(c2cc(N3CCCC3)cc3[nH]ncc23)CC1
InChIInChI=1S/C17H24N4O2S.C14H17F2N3O2S/c1-24(22,23)21-8-4-13(5-9-21)15-10-14(20-6-2-3-7-20)11-17-16(15)12-18-19-17;1-22(20,21)19-4-2-9(3-5-19)11-6-10(14(15)16)7-13-12(11)8-17-18-13/h10-13H,2-9H2,1H3,(H,18,19);6-9,14H,2-5H2,1H3,(H,17,18)
InChIKeyGASHXDFMZNZZPN-UHFFFAOYSA-N
XLogP4.94
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indazole
CID 121326636
N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137115270
N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137313141
1-[3-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 145841949
6-Fluoro-8-(6-fluoro-1-methylsulfonylindazol-4-yl)-4,4,9-trimethyl-1,5-dihydropyrazolo[4,5-c]quinoline
CID 166039477
5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole
CID 168812838
4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole
CID 175934567
N-[5-[[2-(1H-indazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-methylphenyl]methanesulfonamide
CID 58306305
N-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 59159011
N-[3-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 59159062
N-[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 59159152
4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole
CID 121326522

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole?
The IUPAC name of 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole (CID 158199150) is 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole.
What is the SMILES notation for 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole?
The canonical SMILES for 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole is CS(=O)(=O)N1CCC(c2cc(C(F)F)cc3[nH]ncc23)CC1.CS(=O)(=O)N1CCC(c2cc(N3CCCC3)cc3[nH]ncc23)CC1.
What is the InChIKey of 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole?
The InChIKey is GASHXDFMZNZZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C14H17F2N3O2S/c1-24(22,23)21-8-4-13(5-9-21)15-10-14(20-6-2-3-7-20)11-17-16(15)12-18-19-17;1-22(20,21)19-4-2-9(3-5-19)11-6-10(14(15)16)7-13-12(11)8-17-18-13/h10-13H,2-9H2,1H3,(H,18,19);6-9,14H,2-5H2,1H3,(H,17,18).
What are the key properties of 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole?
6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole has a molecular weight of 677.84 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-1H-indazole;4-(1-methylsulfonylpiperidin-4-yl)-6-pyrrolidin-1-yl-1H-indazole is sourced from PubChem (CID 158199150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).