1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H24ClF7N4O5S — CID 135390239

IUPAC1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@@H]2CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClF4N4O3S.C2HF3O2/c1-13-18-9-19(23(34)31-37(35,36)17-3-4-17)21(26)10-22(18)33(30-13)16-6-7-32(12-16)11-14-8-15(25)2-5-20(14)24(27,28)29;3-2(4,5)1(6)7/h2,5,8-10,16-17H,3-4,6-7,11-12H2,1H3,(H,31,34);(H,6,7)/t16-;/m1./s1
InChIKeyVQZKBHPFMYLWFC-PKLMIRHRSA-N
MW673.01 g/mol
LogP5.46
Rot. Bonds6

About 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid

1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 135390239) has the molecular formula C26H24ClF7N4O5S and a molecular weight of 673.01 g/mol. Its IUPAC name is 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID135390239
Molecular FormulaC26H24ClF7N4O5S
Molecular Weight673.01 g/mol
Exact Mass672.10
IUPAC Name1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@@H]2CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClF4N4O3S.C2HF3O2/c1-13-18-9-19(23(34)31-37(35,36)17-3-4-17)21(26)10-22(18)33(30-13)16-6-7-32(12-16)11-14-8-15(25)2-5-20(14)24(27,28)29;3-2(4,5)1(6)7/h2,5,8-10,16-17H,3-4,6-7,11-12H2,1H3,(H,31,34);(H,6,7)/t16-;/m1./s1
InChIKeyVQZKBHPFMYLWFC-PKLMIRHRSA-N
XLogP5.46
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.01
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
CID 129166119
N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 135389987
N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 135389984
1-[1-[[2-bromo-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 129166252
1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide
CID 129177797
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
6-fluoro-3-methyl-N-methylsulfonyl-1-(4-propan-2-ylcyclohexyl)indazole-5-carboxamide
CID 129166079
6-fluoro-3-methyl-1-(4-methylcyclohexyl)-N-methylsulfonylindazole-5-carboxamide
CID 129177714
5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 137432431
1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
CID 118649365
N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432458
methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate
CID 129166201

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 135390239) is 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1nn([C@@H]2CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VQZKBHPFMYLWFC-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H23ClF4N4O3S.C2HF3O2/c1-13-18-9-19(23(34)31-37(35,36)17-3-4-17)21(26)10-22(18)33(30-13)16-6-7-32(12-16)11-14-8-15(25)2-5-20(14)24(27,28)29;3-2(4,5)1(6)7/h2,5,8-10,16-17H,3-4,6-7,11-12H2,1H3,(H,31,34);(H,6,7)/t16-;/m1./s1.
What are the key properties of 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.01 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135390239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).