N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide

C21H23Cl2N5O3S — CID 58029555

IUPACN-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CC[C@H](C)CN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl
InChIInChI=1S/C21H23Cl2N5O3S/c1-12-4-7-18(17-9-19-24-20(23)13(2)11-28(19)25-17)27(10-12)21(29)15-8-14(22)5-6-16(15)26-32(3,30)31/h5-6,8-9,11-12,18,26H,4,7,10H2,1-3H3/t12-,18-/m0/s1
InChIKeyRUFAYWYXPHSUGV-SGTLLEGYSA-N
MW496.42 g/mol
LogP4.33
Rot. Bonds4

About N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029555) has the molecular formula C21H23Cl2N5O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029555
Molecular FormulaC21H23Cl2N5O3S
Molecular Weight496.42 g/mol
Exact Mass495.09
IUPAC NameN-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CC[C@H](C)CN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl
InChIInChI=1S/C21H23Cl2N5O3S/c1-12-4-7-18(17-9-19-24-20(23)13(2)11-28(19)25-17)27(10-12)21(29)15-8-14(22)5-6-16(15)26-32(3,30)31/h5-6,8-9,11-12,18,26H,4,7,10H2,1-3H3/t12-,18-/m0/s1
InChIKeyRUFAYWYXPHSUGV-SGTLLEGYSA-N
XLogP4.33
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S,5S)-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;(3R)-pyrrolidin-3-ol;hydrochloride
CID 160735222
N-[2-[(2S,5S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpiperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N'-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanimidamide;N-[4-chloro-2-[(2S,5S)-5-methyl-2-[6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(6-methyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 158580560
N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
CID 58029805
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
N-[4-chloro-2-[2-[5-(4-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 76668414
N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 131996113
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-chloro-2-[2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 76668186
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-oxoazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 158784219
N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 131996366
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-ethynylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029422

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029555) is N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CC[C@H](C)CN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.
What is the InChIKey of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is RUFAYWYXPHSUGV-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3S/c1-12-4-7-18(17-9-19-24-20(23)13(2)11-28(19)25-17)27(10-12)21(29)15-8-14(22)5-6-16(15)26-32(3,30)31/h5-6,8-9,11-12,18,26H,4,7,10H2,1-3H3/t12-,18-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 496.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).