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

C24H25Cl2FN4O3S — CID 129177689

IUPACN-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide
SMILESCc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C24H25Cl2FN4O3S/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/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32)/t14-,18-/m1/s1
InChIKeyKQQXPTRMUYKUIC-RDTXWAMCSA-N
MW539.46 g/mol
LogP5.02
Rot. Bonds6

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

N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide (PubChem CID 129177689) has the molecular formula C24H25Cl2FN4O3S and a molecular weight of 539.46 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide
PubChem CID129177689
Molecular FormulaC24H25Cl2FN4O3S
Molecular Weight539.46 g/mol
Exact Mass538.10
IUPAC NameN-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide
SMILESCc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C24H25Cl2FN4O3S/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/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32)/t14-,18-/m1/s1
InChIKeyKQQXPTRMUYKUIC-RDTXWAMCSA-N
XLogP5.02
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide (CID 129177689) is N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide is Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12.
What is the InChIKey of N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide?
The InChIKey is KQQXPTRMUYKUIC-RDTXWAMCSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O3S/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/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32)/t14-,18-/m1/s1.
What are the key properties of N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide?
N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide has a molecular weight of 539.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide is sourced from PubChem (CID 129177689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).