2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide

C22H25F2N5O2S — CID 171772045

IUPAC2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide
SMILESCN=S(C)(=O)c1cc(NC(=O)c2c3cccc(C)c3nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C22H25F2N5O2S/c1-14-6-5-7-16-18(14)28-29(13-21(2)11-22(23,24)12-21)19(16)20(30)27-15-8-9-26-17(10-15)32(4,31)25-3/h5-10H,11-13H2,1-4H3,(H,26,27,30)
InChIKeyBACVATAVGBWOMP-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.51
Rot. Bonds5

About 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide

2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide (PubChem CID 171772045) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide
PubChem CID171772045
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide
SMILESCN=S(C)(=O)c1cc(NC(=O)c2c3cccc(C)c3nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C22H25F2N5O2S/c1-14-6-5-7-16-18(14)28-29(13-21(2)11-22(23,24)12-21)19(16)20(30)27-15-8-9-26-17(10-15)32(4,31)25-3/h5-10H,11-13H2,1-4H3,(H,26,27,30)
InChIKeyBACVATAVGBWOMP-UHFFFAOYSA-N
XLogP4.51
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide?
The IUPAC name of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide (CID 171772045) is 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide.
What is the SMILES notation for 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide?
The canonical SMILES for 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide is CN=S(C)(=O)c1cc(NC(=O)c2c3cccc(C)c3nn2CC2(C)CC(F)(F)C2)ccn1.
What is the InChIKey of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide?
The InChIKey is BACVATAVGBWOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-14-6-5-7-16-18(14)28-29(13-21(2)11-22(23,24)12-21)19(16)20(30)27-15-8-9-26-17(10-15)32(4,31)25-3/h5-10H,11-13H2,1-4H3,(H,26,27,30).
What are the key properties of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide?
2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide is sourced from PubChem (CID 171772045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).