N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride

C40H45Br2Cl3N10O7S2 — CID 158087916

IUPACN-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Br)cc1C(=O)O.Cc1cc(Cl)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(Cl)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn12.Cl
InChIInChI=1S/C20H21BrClN5O3S.C12H15ClN4.C8H8BrNO4S.ClH/c1-12-9-18(22)23-19-11-16(24-27(12)19)17-5-3-4-8-26(17)20(28)14-10-13(21)6-7-15(14)25-31(2,29)30;1-8-6-11(13)15-12-7-10(16-17(8)12)9-4-2-3-5-14-9;1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12;/h6-7,9-11,17,25H,3-5,8H2,1-2H3;6-7,9,14H,2-5H2,1H3;2-4,10H,1H3,(H,11,12);1H/t17-;9-;;/m00../s1
InChIKeyLFJBAIHDZCMMHW-KVRKFBEUSA-N
MW1108.16 g/mol
LogP8.64
Rot. Bonds8

About N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride

N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride (PubChem CID 158087916) has the molecular formula C40H45Br2Cl3N10O7S2 and a molecular weight of 1108.16 g/mol. Its IUPAC name is N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride.

Molecular Properties

Compound NameN-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride
PubChem CID158087916
Molecular FormulaC40H45Br2Cl3N10O7S2
Molecular Weight1108.16 g/mol
Exact Mass1104.03
IUPAC NameN-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Br)cc1C(=O)O.Cc1cc(Cl)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(Cl)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn12.Cl
InChIInChI=1S/C20H21BrClN5O3S.C12H15ClN4.C8H8BrNO4S.ClH/c1-12-9-18(22)23-19-11-16(24-27(12)19)17-5-3-4-8-26(17)20(28)14-10-13(21)6-7-15(14)25-31(2,29)30;1-8-6-11(13)15-12-7-10(16-17(8)12)9-4-2-3-5-14-9;1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12;/h6-7,9-11,17,25H,3-5,8H2,1-2H3;6-7,9,14H,2-5H2,1H3;2-4,10H,1H3,(H,11,12);1H/t17-;9-;;/m00../s1
InChIKeyLFJBAIHDZCMMHW-KVRKFBEUSA-N
XLogP8.64
TPSA222.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.16
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride?
The IUPAC name of N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride (CID 158087916) is N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride.
What is the SMILES notation for N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride?
The canonical SMILES for N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride is CS(=O)(=O)Nc1ccc(Br)cc1C(=O)O.Cc1cc(Cl)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(Cl)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn12.Cl.
What is the InChIKey of N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride?
The InChIKey is LFJBAIHDZCMMHW-KVRKFBEUSA-N. The full InChI is InChI=1S/C20H21BrClN5O3S.C12H15ClN4.C8H8BrNO4S.ClH/c1-12-9-18(22)23-19-11-16(24-27(12)19)17-5-3-4-8-26(17)20(28)14-10-13(21)6-7-15(14)25-31(2,29)30;1-8-6-11(13)15-12-7-10(16-17(8)12)9-4-2-3-5-14-9;1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12;/h6-7,9-11,17,25H,3-5,8H2,1-2H3;6-7,9,14H,2-5H2,1H3;2-4,10H,1H3,(H,11,12);1H/t17-;9-;;/m00../s1.
What are the key properties of N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride?
N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride has a molecular weight of 1108.16 g/mol, XLogP of 8.64, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(2S)-2-(5-chloro-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-bromo-2-(methanesulfonamido)benzoic acid;5-chloro-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;hydrochloride is sourced from PubChem (CID 158087916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).