N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine

C50H57Cl5F6N14O6S2 — CID 159616387

IUPACN-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine
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(N3CCN(CC(F)(F)F)CC3)n2n1.FC(F)(F)CN1CCNCC1
InChIInChI=1S/C25H28Cl2F3N7O3S.C19H18Cl3N5O3S.C6H11F3N2/c1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(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)5-11-3-1-10-2-4-11/h5-6,12-14,20,33H,2-4,7-11,15H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3;10H,1-5H2/t20-;15-;/m00./s1
InChIKeyMNIJUHSNJIIVOW-DRFSBVRXSA-N
MW1305.48 g/mol
LogP9.34
Rot. Bonds11

About N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine

N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine (PubChem CID 159616387) has the molecular formula C50H57Cl5F6N14O6S2 and a molecular weight of 1305.48 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine
PubChem CID159616387
Molecular FormulaC50H57Cl5F6N14O6S2
Molecular Weight1305.48 g/mol
Exact Mass1302.24
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine
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(N3CCN(CC(F)(F)F)CC3)n2n1.FC(F)(F)CN1CCNCC1
InChIInChI=1S/C25H28Cl2F3N7O3S.C19H18Cl3N5O3S.C6H11F3N2/c1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(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)5-11-3-1-10-2-4-11/h5-6,12-14,20,33H,2-4,7-11,15H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3;10H,1-5H2/t20-;15-;/m00./s1
InChIKeyMNIJUHSNJIIVOW-DRFSBVRXSA-N
XLogP9.34
TPSA215.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.48
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine (CID 159616387) is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine 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(N3CCN(CC(F)(F)F)CC3)n2n1.FC(F)(F)CN1CCNCC1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is MNIJUHSNJIIVOW-DRFSBVRXSA-N. The full InChI is InChI=1S/C25H28Cl2F3N7O3S.C19H18Cl3N5O3S.C6H11F3N2/c1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(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)5-11-3-1-10-2-4-11/h5-6,12-14,20,33H,2-4,7-11,15H2,1H3;5-6,8-10,15,25H,2-4,7H2,1H3;10H,1-5H2/t20-;15-;/m00./s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine?
N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 1305.48 g/mol, XLogP of 9.34, 11 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-7-[4-(2,2,2-trifluoroethyl)piperazin-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;1-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 159616387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).