N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride

C60H68Cl4N12O8S2 — CID 158271691

IUPACN-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(Oc2ccccc2)C1.Cl.c1ccc(OC2CCNC2)cc1
InChIInChI=1S/C30H33ClN6O4S.C20H21Cl2N5O3S.C10H13NO.ClH/c1-20-18-37-28(32-29(20)35-15-13-23(19-35)41-22-8-4-3-5-9-22)17-26(33-37)27-10-6-7-14-36(27)30(38)24-16-21(31)11-12-25(24)34-42(2,39)40;1-12-11-27-18(23-19(12)22)10-16(24-27)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-15(14)25-31(2,29)30;1-2-4-9(5-3-1)12-10-6-7-11-8-10;/h3-5,8-9,11-12,16-18,23,27,34H,6-7,10,13-15,19H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;1-5,10-11H,6-8H2;1H/t23?,27-;17-;;/m00../s1
InChIKeyYQGLZXLWKCPWBG-AFXSYIQDSA-N
MW1291.23 g/mol
LogP11.02
Rot. Bonds13

About N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride

N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride (PubChem CID 158271691) has the molecular formula C60H68Cl4N12O8S2 and a molecular weight of 1291.23 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride
PubChem CID158271691
Molecular FormulaC60H68Cl4N12O8S2
Molecular Weight1291.23 g/mol
Exact Mass1288.35
IUPAC NameN-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(Oc2ccccc2)C1.Cl.c1ccc(OC2CCNC2)cc1
InChIInChI=1S/C30H33ClN6O4S.C20H21Cl2N5O3S.C10H13NO.ClH/c1-20-18-37-28(32-29(20)35-15-13-23(19-35)41-22-8-4-3-5-9-22)17-26(33-37)27-10-6-7-14-36(27)30(38)24-16-21(31)11-12-25(24)34-42(2,39)40;1-12-11-27-18(23-19(12)22)10-16(24-27)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-15(14)25-31(2,29)30;1-2-4-9(5-3-1)12-10-6-7-11-8-10;/h3-5,8-9,11-12,16-18,23,27,34H,6-7,10,13-15,19H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;1-5,10-11H,6-8H2;1H/t23?,27-;17-;;/m00../s1
InChIKeyYQGLZXLWKCPWBG-AFXSYIQDSA-N
XLogP11.02
TPSA227.07 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.23
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride with MolForge

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Related Compounds

azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride
CID 158409128
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(propan-2-ylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158924573
N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2,2,2-trifluoroacetamide;6-(5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-amine;2-[[6-(5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoro-N-[6-(5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 159072837
azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;methane;hydrochloride
CID 160146929
N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597115
N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029503
N-[4-chloro-2-[2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 76371801
N-[4-chloro-2-[2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 76667994
N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3R)-3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 89660317
[1-[2-[1-[3-Chloro-2-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxymethyl]-6-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 2-aminoacetate
CID 123220921
N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123385838
N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123993190

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride?
The IUPAC name of N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride (CID 158271691) is N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(Oc2ccccc2)C1.Cl.c1ccc(OC2CCNC2)cc1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride?
The InChIKey is YQGLZXLWKCPWBG-AFXSYIQDSA-N. The full InChI is InChI=1S/C30H33ClN6O4S.C20H21Cl2N5O3S.C10H13NO.ClH/c1-20-18-37-28(32-29(20)35-15-13-23(19-35)41-22-8-4-3-5-9-22)17-26(33-37)27-10-6-7-14-36(27)30(38)24-16-21(31)11-12-25(24)34-42(2,39)40;1-12-11-27-18(23-19(12)22)10-16(24-27)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-15(14)25-31(2,29)30;1-2-4-9(5-3-1)12-10-6-7-11-8-10;/h3-5,8-9,11-12,16-18,23,27,34H,6-7,10,13-15,19H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;1-5,10-11H,6-8H2;1H/t23?,27-;17-;;/m00../s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride?
N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride has a molecular weight of 1291.23 g/mol, XLogP of 11.02, 13 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-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenoxypyrrolidine;hydrochloride is sourced from PubChem (CID 158271691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).