5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide

C25H28F3N5O5S2 — CID 146198676

IUPAC5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)c(C(=O)N(C)C)nn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N5O5S2/c1-4-39(35,36)29-15-19-6-5-13-33(19)40(37,38)20-11-12-22-21(14-20)23(24(34)31(2)3)30-32(22)16-17-7-9-18(10-8-17)25(26,27)28/h4,7-12,14,19,29H,1,5-6,13,15-16H2,2-3H3/t19-/m1/s1
InChIKeyJELACSMKKSJCMI-LJQANCHMSA-N
MW599.66 g/mol
LogP3.02
Rot. Bonds9

About 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide

5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (PubChem CID 146198676) has the molecular formula C25H28F3N5O5S2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
PubChem CID146198676
Molecular FormulaC25H28F3N5O5S2
Molecular Weight599.66 g/mol
Exact Mass599.15
IUPAC Name5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)c(C(=O)N(C)C)nn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N5O5S2/c1-4-39(35,36)29-15-19-6-5-13-33(19)40(37,38)20-11-12-22-21(14-20)23(24(34)31(2)3)30-32(22)16-17-7-9-18(10-8-17)25(26,27)28/h4,7-12,14,19,29H,1,5-6,13,15-16H2,2-3H3/t19-/m1/s1
InChIKeyJELACSMKKSJCMI-LJQANCHMSA-N
XLogP3.02
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212011
2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210877
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211098
N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide
CID 146210515
N-benzyl-2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211339
N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211323
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212037
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210908

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The IUPAC name of 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (CID 146198676) is 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The canonical SMILES for 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)c(C(=O)N(C)C)nn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The InChIKey is JELACSMKKSJCMI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28F3N5O5S2/c1-4-39(35,36)29-15-19-6-5-13-33(19)40(37,38)20-11-12-22-21(14-20)23(24(34)31(2)3)30-32(22)16-17-7-9-18(10-8-17)25(26,27)28/h4,7-12,14,19,29H,1,5-6,13,15-16H2,2-3H3/t19-/m1/s1.
What are the key properties of 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is sourced from PubChem (CID 146198676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).