N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H26Cl2F4N4O5S — CID 135389987

IUPACN-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(C2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25Cl2FN4O3S.C2HF3O2/c1-13-20-10-21(24(32)29-35(33,34)19-3-4-19)22(27)11-23(20)31(28-13)18-5-6-30(12-18)14(2)15-7-16(25)9-17(26)8-15;3-2(4,5)1(6)7/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32);(H,6,7)/t14-,18?;/m1./s1
InChIKeyCJAIGVNDQNRGSH-BSOSYTQUSA-N
MW653.48 g/mol
LogP5.65
Rot. Bonds6

About N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 135389987) has the molecular formula C26H26Cl2F4N4O5S and a molecular weight of 653.48 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID135389987
Molecular FormulaC26H26Cl2F4N4O5S
Molecular Weight653.48 g/mol
Exact Mass652.09
IUPAC NameN-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(C2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25Cl2FN4O3S.C2HF3O2/c1-13-20-10-21(24(32)29-35(33,34)19-3-4-19)22(27)11-23(20)31(28-13)18-5-6-30(12-18)14(2)15-7-16(25)9-17(26)8-15;3-2(4,5)1(6)7/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32);(H,6,7)/t14-,18?;/m1./s1
InChIKeyCJAIGVNDQNRGSH-BSOSYTQUSA-N
XLogP5.65
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1nn(C2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CJAIGVNDQNRGSH-BSOSYTQUSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O3S.C2HF3O2/c1-13-20-10-21(24(32)29-35(33,34)19-3-4-19)22(27)11-23(20)31(28-13)18-5-6-30(12-18)14(2)15-7-16(25)9-17(26)8-15;3-2(4,5)1(6)7/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32);(H,6,7)/t14-,18?;/m1./s1.
What are the key properties of N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 653.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-1-[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135389987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).