N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C46H50Cl4N12O8S2 — CID 159362375

IUPACN-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CC4(COC4)C3)n2n1
InChIInChI=1S/C27H32ClN7O5S.C19H18Cl3N5O3S/c1-41(38,39)31-20-6-5-17(28)8-19(20)26(37)34-7-3-2-4-22(34)21-9-24-29-23(32-11-18(36)12-32)10-25(35(24)30-21)33-13-27(14-33)15-40-16-27;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14/h5-6,8-10,18,22,31,36H,2-4,7,11-16H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3/t22-;15-/m00/s1
InChIKeyLIRVCHCIVDTARW-ABBMBFKASA-N
MW1104.93 g/mol
LogP6.57
Rot. Bonds10

About N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159362375) has the molecular formula C46H50Cl4N12O8S2 and a molecular weight of 1104.93 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID159362375
Molecular FormulaC46H50Cl4N12O8S2
Molecular Weight1104.93 g/mol
Exact Mass1102.21
IUPAC NameN-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CC4(COC4)C3)n2n1
InChIInChI=1S/C27H32ClN7O5S.C19H18Cl3N5O3S/c1-41(38,39)31-20-6-5-17(28)8-19(20)26(37)34-7-3-2-4-22(34)21-9-24-29-23(32-11-18(36)12-32)10-25(35(24)30-21)33-13-27(14-33)15-40-16-27;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14/h5-6,8-10,18,22,31,36H,2-4,7,11-16H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3/t22-;15-/m00/s1
InChIKeyLIRVCHCIVDTARW-ABBMBFKASA-N
XLogP6.57
TPSA229.28 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.93
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-chloro-2-[(2S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-methylazetidine
CID 160554171
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 56598101
N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;piperidin-4-ol
CID 159442307
N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 76668362
N-[4-chloro-2-[(2S)-2-[7-morpholin-4-yl-5-(1,2-oxazolidin-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598377
N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide
CID 160917696
N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123156336
N-[2-[2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 76668198
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029782
tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
CID 58029369
N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029965
N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029812

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159362375) is N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CC4(COC4)C3)n2n1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is LIRVCHCIVDTARW-ABBMBFKASA-N. The full InChI is InChI=1S/C27H32ClN7O5S.C19H18Cl3N5O3S/c1-41(38,39)31-20-6-5-17(28)8-19(20)26(37)34-7-3-2-4-22(34)21-9-24-29-23(32-11-18(36)12-32)10-25(35(24)30-21)33-13-27(14-33)15-40-16-27;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14/h5-6,8-10,18,22,31,36H,2-4,7,11-16H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3/t22-;15-/m00/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1104.93 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159362375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).