N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine

C50H55Cl5F6N12O6S2 — CID 160926791

IUPACN-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCCC(C(F)(F)F)C3)n2n1.FC(F)(F)C1CCCNC1
InChIInChI=1S/C25H27Cl2F3N6O3S.C19H18Cl3N5O3S.C6H10F3N/c1-40(38,39)33-18-8-7-16(26)11-17(18)24(37)35-10-3-2-6-20(35)19-12-22-31-21(27)13-23(36(22)32-19)34-9-4-5-15(14-34)25(28,29)30;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14;7-6(8,9)5-2-1-3-10-4-5/h7-8,11-13,15,20,33H,2-6,9-10,14H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3;5,10H,1-4H2/t15?,20-;15-;/m00./s1
InChIKeySSTCOCNDYVYFDO-WBUPXALLSA-N
MW1275.45 g/mol
LogP11.53
Rot. Bonds9

About N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine

N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine (PubChem CID 160926791) has the molecular formula C50H55Cl5F6N12O6S2 and a molecular weight of 1275.45 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine
PubChem CID160926791
Molecular FormulaC50H55Cl5F6N12O6S2
Molecular Weight1275.45 g/mol
Exact Mass1272.22
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCCC(C(F)(F)F)C3)n2n1.FC(F)(F)C1CCCNC1
InChIInChI=1S/C25H27Cl2F3N6O3S.C19H18Cl3N5O3S.C6H10F3N/c1-40(38,39)33-18-8-7-16(26)11-17(18)24(37)35-10-3-2-6-20(35)19-12-22-31-21(27)13-23(36(22)32-19)34-9-4-5-15(14-34)25(28,29)30;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14;7-6(8,9)5-2-1-3-10-4-5/h7-8,11-13,15,20,33H,2-6,9-10,14H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3;5,10H,1-4H2/t15?,20-;15-;/m00./s1
InChIKeySSTCOCNDYVYFDO-WBUPXALLSA-N
XLogP11.53
TPSA208.61 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.45
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine (CID 160926791) is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCCC(C(F)(F)F)C3)n2n1.FC(F)(F)C1CCCNC1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine?
The InChIKey is SSTCOCNDYVYFDO-WBUPXALLSA-N. The full InChI is InChI=1S/C25H27Cl2F3N6O3S.C19H18Cl3N5O3S.C6H10F3N/c1-40(38,39)33-18-8-7-16(26)11-17(18)24(37)35-10-3-2-6-20(35)19-12-22-31-21(27)13-23(36(22)32-19)34-9-4-5-15(14-34)25(28,29)30;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14;7-6(8,9)5-2-1-3-10-4-5/h7-8,11-13,15,20,33H,2-6,9-10,14H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3;5,10H,1-4H2/t15?,20-;15-;/m00./s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine?
N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine has a molecular weight of 1275.45 g/mol, XLogP of 11.53, 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-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;3-(trifluoromethyl)piperidine is sourced from PubChem (CID 160926791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).