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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride

C46H52Cl4F4N12O6S2 — CID 158790151

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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)(F)C1.Cl.FC1(F)CNC1
InChIInChI=1S/C23H25ClF2N6O3S.C20H21Cl2N5O3S.C3H5F2N.ClH/c1-14-11-32-20(27-21(14)30-12-23(25,26)13-30)10-18(28-32)19-5-3-4-8-31(19)22(33)16-9-15(24)6-7-17(16)29-36(2,34)35;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;4-3(5)1-6-2-3;/h6-7,9-11,19,29H,3-5,8,12-13H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;6H,1-2H2;1H/t19-;17-;;/m00../s1
InChIKeyKVXJEVJCNBZAJF-JRQXNQLJSA-N
MW1150.94 g/mol
LogP8.62
Rot. Bonds9

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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride (PubChem CID 158790151) has the molecular formula C46H52Cl4F4N12O6S2 and a molecular weight of 1150.94 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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride
PubChem CID158790151
Molecular FormulaC46H52Cl4F4N12O6S2
Molecular Weight1150.94 g/mol
Exact Mass1148.23
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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)(F)C1.Cl.FC1(F)CNC1
InChIInChI=1S/C23H25ClF2N6O3S.C20H21Cl2N5O3S.C3H5F2N.ClH/c1-14-11-32-20(27-21(14)30-12-23(25,26)13-30)10-18(28-32)19-5-3-4-8-31(19)22(33)16-9-15(24)6-7-17(16)29-36(2,34)35;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;4-3(5)1-6-2-3;/h6-7,9-11,19,29H,3-5,8,12-13H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;6H,1-2H2;1H/t19-;17-;;/m00../s1
InChIKeyKVXJEVJCNBZAJF-JRQXNQLJSA-N
XLogP8.62
TPSA208.61 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.94
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride with MolForge

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Related Compounds

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N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598769
N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029968
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CID 56597828
N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029481
N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029505
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-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029619
N-[2-[[(2S)-2-[5-[(3R)-3-Amino-1-pyrrolidinyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-1-piperidinyl]carbonyl]-4-chlorophenyl]methanesulfonamide
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N-[4-chloro-2-[(2S)-2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
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CID 89849947
N-[2-[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 72188470

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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride (CID 158790151) 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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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)cc2nc1N1CC(F)(F)C1.Cl.FC1(F)CNC1.
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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride?
The InChIKey is KVXJEVJCNBZAJF-JRQXNQLJSA-N. The full InChI is InChI=1S/C23H25ClF2N6O3S.C20H21Cl2N5O3S.C3H5F2N.ClH/c1-14-11-32-20(27-21(14)30-12-23(25,26)13-30)10-18(28-32)19-5-3-4-8-31(19)22(33)16-9-15(24)6-7-17(16)29-36(2,34)35;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;4-3(5)1-6-2-3;/h6-7,9-11,19,29H,3-5,8,12-13H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;6H,1-2H2;1H/t19-;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride has a molecular weight of 1150.94 g/mol, XLogP of 8.62, 9 rotatable bonds, 3 hydrogen bond donors, and 14 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-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 158790151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).