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

C20H21F2N5O3S — CID 134362219

IUPAC1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)CC2C(N)=O)ccc1-c1ccc2[nH]nc(N)c2c1C
InChIInChI=1S/C20H21F2N5O3S/c1-10-7-12(31(29,30)27-9-20(21,22)8-16(27)19(24)28)3-4-13(10)14-5-6-15-17(11(14)2)18(23)26-25-15/h3-7,16H,8-9H2,1-2H3,(H2,24,28)(H3,23,25,26)
InChIKeyIEUMVQZDCCZJGN-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.31
Rot. Bonds4

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

1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 134362219) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID134362219
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)CC2C(N)=O)ccc1-c1ccc2[nH]nc(N)c2c1C
InChIInChI=1S/C20H21F2N5O3S/c1-10-7-12(31(29,30)27-9-20(21,22)8-16(27)19(24)28)3-4-13(10)14-5-6-15-17(11(14)2)18(23)26-25-15/h3-7,16H,8-9H2,1-2H3,(H2,24,28)(H3,23,25,26)
InChIKeyIEUMVQZDCCZJGN-UHFFFAOYSA-N
XLogP2.31
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.31
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-difluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide (CID 134362219) is 1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CC(F)(F)CC2C(N)=O)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-difluoropyrrolidine-2-carboxamide?
The InChIKey is IEUMVQZDCCZJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-10-7-12(31(29,30)27-9-20(21,22)8-16(27)19(24)28)3-4-13(10)14-5-6-15-17(11(14)2)18(23)26-25-15/h3-7,16H,8-9H2,1-2H3,(H2,24,28)(H3,23,25,26).
What are the key properties of 1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide?
1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 2.31, 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-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 134362219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).