[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

C20H22F2N4O3S — CID 134362223

IUPAC[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)CC2CO)ccc1-c1ccc2[nH]nc(N)c2c1C
InChIInChI=1S/C20H22F2N4O3S/c1-11-7-14(30(28,29)26-10-20(21,22)8-13(26)9-27)3-4-15(11)16-5-6-17-18(12(16)2)19(23)25-24-17/h3-7,13,27H,8-10H2,1-2H3,(H3,23,24,25)
InChIKeyHTRGULILIJDAHM-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.82
Rot. Bonds4

About [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 134362223) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID134362223
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)CC2CO)ccc1-c1ccc2[nH]nc(N)c2c1C
InChIInChI=1S/C20H22F2N4O3S/c1-11-7-14(30(28,29)26-10-20(21,22)8-13(26)9-27)3-4-15(11)16-5-6-17-18(12(16)2)19(23)25-24-17/h3-7,13,27H,8-10H2,1-2H3,(H3,23,24,25)
InChIKeyHTRGULILIJDAHM-UHFFFAOYSA-N
XLogP2.82
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (CID 134362223) is [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is Cc1cc(S(=O)(=O)N2CC(F)(F)CC2CO)ccc1-c1ccc2[nH]nc(N)c2c1C.
What is the InChIKey of [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is HTRGULILIJDAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-11-7-14(30(28,29)26-10-20(21,22)8-13(26)9-27)3-4-15(11)16-5-6-17-18(12(16)2)19(23)25-24-17/h3-7,13,27H,8-10H2,1-2H3,(H3,23,24,25).
What are the key properties of [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 436.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 134362223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).