N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid

C57H74Cl2F3N13O10S2 — CID 159546042

About N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid

N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid (PubChem CID 159546042) has the molecular formula C57H74Cl2F3N13O10S2 and a molecular weight of 1293.33 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 159546042
• Molecular Formula: C57H74Cl2F3N13O10S2
• Molecular Weight: 1293.33 g/mol
• Exact Mass: 1291.45
• IUPAC Name: N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid
• SMILES: C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(CCC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(CN)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H39ClN6O5S.C24H30ClN7O3S.C2HF3O2.CH4/c1-19-16-37-26(32-28(19)35-17-20(18-35)9-12-27(38)42-30(2,3)4)15-24(33-37)25-8-6-7-13-36(25)29(39)22-14-21(31)10-11-23(22)34-43(5,40)41;1-15-12-32-22(27-23(15)30-13-16(11-26)14-30)10-20(28-32)21-5-3-4-8-31(21)24(33)18-9-17(25)6-7-19(18)29-36(2,34)35;3-2(4,5)1(6)7;/h10-11,14-16,20,25,34H,6-9,12-13,17-18H2,1-5H3;6-7,9-10,12,16,21,29H,3-5,8,11,13-14,26H2,1-2H3;(H,6,7);1H4/t25-;21-;;/m00../s1
• InChIKey: NNOSADMOXQLMKY-SWBWNPHZSA-N
• XLogP: 9.08
• TPSA: 289.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.33
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid (CID 159546042) is N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid is C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(CCC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(CN)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid?

The InChIKey is NNOSADMOXQLMKY-SWBWNPHZSA-N. The full InChI is InChI=1S/C30H39ClN6O5S.C24H30ClN7O3S.C2HF3O2.CH4/c1-19-16-37-26(32-28(19)35-17-20(18-35)9-12-27(38)42-30(2,3)4)15-24(33-37)25-8-6-7-13-36(25)29(39)22-14-21(31)10-11-23(22)34-43(5,40)41;1-15-12-32-22(27-23(15)30-13-16(11-26)14-30)10-20(28-32)21-5-3-4-8-31(21)24(33)18-9-17(25)6-7-19(18)29-36(2,34)35;3-2(4,5)1(6)7;/h10-11,14-16,20,25,34H,6-9,12-13,17-18H2,1-5H3;6-7,9-10,12,16,21,29H,3-5,8,11,13-14,26H2,1-2H3;(H,6,7);1H4/t25-;21-;;/m00../s1.

What are the key properties of N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid?

N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1293.33 g/mol, XLogP of 9.08, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-[3-(aminomethyl)azetidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl 3-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]propanoate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159546042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).