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

C25H28F3N5O5S2 — CID 146210676

IUPAC5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)c(C(=O)N(C)C)nn3Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H28F3N5O5S2/c1-4-39(35,36)29-14-18-11-12-32(15-18)40(37,38)20-9-10-22-21(13-20)23(24(34)31(2)3)30-33(22)16-17-5-7-19(8-6-17)25(26,27)28/h4-10,13,18,29H,1,11-12,14-16H2,2-3H3/t18-/m1/s1
InChIKeyUPTKKELQSHXUAR-GOSISDBHSA-N
MW599.66 g/mol
LogP2.88
Rot. Bonds9

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

5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (PubChem CID 146210676) has the molecular formula C25H28F3N5O5S2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
PubChem CID146210676
Molecular FormulaC25H28F3N5O5S2
Molecular Weight599.66 g/mol
Exact Mass599.15
IUPAC Name5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)c(C(=O)N(C)C)nn3Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H28F3N5O5S2/c1-4-39(35,36)29-14-18-11-12-32(15-18)40(37,38)20-9-10-22-21(13-20)23(24(34)31(2)3)30-33(22)16-17-5-7-19(8-6-17)25(26,27)28/h4-10,13,18,29H,1,11-12,14-16H2,2-3H3/t18-/m1/s1
InChIKeyUPTKKELQSHXUAR-GOSISDBHSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The IUPAC name of 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (CID 146210676) is 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(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]1CCN(S(=O)(=O)c2ccc3c(c2)c(C(=O)N(C)C)nn3Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The InChIKey is UPTKKELQSHXUAR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28F3N5O5S2/c1-4-39(35,36)29-14-18-11-12-32(15-18)40(37,38)20-9-10-22-21(13-20)23(24(34)31(2)3)30-33(22)16-17-5-7-19(8-6-17)25(26,27)28/h4-10,13,18,29H,1,11-12,14-16H2,2-3H3/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
5-[(3R)-3-[(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 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is sourced from PubChem (CID 146210676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).