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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride

C49H60Cl4F4N12O6S2 — CID 160525783

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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride
SMILESC.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1.Cl.FC1(F)CCNC1
InChIInChI=1S/C24H27ClF2N6O3S.C20H21Cl2N5O3S.C4H7F2N.CH4.ClH/c1-15-13-33-21(28-22(15)31-10-8-24(26,27)14-31)12-19(29-33)20-5-3-4-9-32(20)23(34)17-11-16(25)6-7-18(17)30-37(2,35)36;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;5-4(6)1-2-7-3-4;;/h6-7,11-13,20,30H,3-5,8-10,14H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;7H,1-3H2;1H4;1H/t20-;17-;;;/m00.../s1
InChIKeyNHUQXHQITIWXSK-DACDLXCCSA-N
MW1195.03 g/mol
LogP10.03
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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride (PubChem CID 160525783) has the molecular formula C49H60Cl4F4N12O6S2 and a molecular weight of 1195.03 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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride
PubChem CID160525783
Molecular FormulaC49H60Cl4F4N12O6S2
Molecular Weight1195.03 g/mol
Exact Mass1192.29
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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride
SMILESC.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1.Cl.FC1(F)CCNC1
InChIInChI=1S/C24H27ClF2N6O3S.C20H21Cl2N5O3S.C4H7F2N.CH4.ClH/c1-15-13-33-21(28-22(15)31-10-8-24(26,27)14-31)12-19(29-33)20-5-3-4-9-32(20)23(34)17-11-16(25)6-7-18(17)30-37(2,35)36;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;5-4(6)1-2-7-3-4;;/h6-7,11-13,20,30H,3-5,8-10,14H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;7H,1-3H2;1H4;1H/t20-;17-;;;/m00.../s1
InChIKeyNHUQXHQITIWXSK-DACDLXCCSA-N
XLogP10.03
TPSA208.61 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.03
LogP ≤ 510.03
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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride with MolForge

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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
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CID 58029553
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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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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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride (CID 160525783) 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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride is C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1.Cl.FC1(F)CCNC1.
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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride?
The InChIKey is NHUQXHQITIWXSK-DACDLXCCSA-N. The full InChI is InChI=1S/C24H27ClF2N6O3S.C20H21Cl2N5O3S.C4H7F2N.CH4.ClH/c1-15-13-33-21(28-22(15)31-10-8-24(26,27)14-31)12-19(29-33)20-5-3-4-9-32(20)23(34)17-11-16(25)6-7-18(17)30-37(2,35)36;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;5-4(6)1-2-7-3-4;;/h6-7,11-13,20,30H,3-5,8-10,14H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;7H,1-3H2;1H4;1H/t20-;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride has a molecular weight of 1195.03 g/mol, XLogP of 10.03, 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-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3,3-difluoropyrrolidine;methane;hydrochloride is sourced from PubChem (CID 160525783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).