2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide

C21H22F3N5O2S — CID 171771982

IUPAC2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c3c(F)ccc(C)c3nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C21H22F3N5O2S/c1-12-4-5-14(22)16-17(12)28-29(11-20(2)9-21(23,24)10-20)18(16)19(30)27-13-6-7-26-15(8-13)32(3,25)31/h4-8,25H,9-11H2,1-3H3,(H,26,27,30)
InChIKeyPAPCGNSOJJFHOD-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.60
Rot. Bonds5

About 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide

2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide (PubChem CID 171771982) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide
PubChem CID171771982
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c3c(F)ccc(C)c3nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C21H22F3N5O2S/c1-12-4-5-14(22)16-17(12)28-29(11-20(2)9-21(23,24)10-20)18(16)19(30)27-13-6-7-26-15(8-13)32(3,25)31/h4-8,25H,9-11H2,1-3H3,(H,26,27,30)
InChIKeyPAPCGNSOJJFHOD-UHFFFAOYSA-N
XLogP4.60
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-7-methylindazole-3-carboxamide
CID 171772045
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800641
3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800549
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800791
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800625
4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide
CID 171800628
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800820
4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528452
1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800789
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800805
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800604

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide?
The IUPAC name of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide (CID 171771982) is 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide.
What is the SMILES notation for 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide?
The canonical SMILES for 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c3c(F)ccc(C)c3nn2CC2(C)CC(F)(F)C2)ccn1.
What is the InChIKey of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide?
The InChIKey is PAPCGNSOJJFHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-12-4-5-14(22)16-17(12)28-29(11-20(2)9-21(23,24)10-20)18(16)19(30)27-13-6-7-26-15(8-13)32(3,25)31/h4-8,25H,9-11H2,1-3H3,(H,26,27,30).
What are the key properties of 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide?
2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-fluoro-7-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]indazole-3-carboxamide is sourced from PubChem (CID 171771982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).