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

C56H73Cl2F3N14O10S2 — CID 159647701

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

N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid (PubChem CID 159647701) has the molecular formula C56H73Cl2F3N14O10S2 and a molecular weight of 1294.32 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 159647701
• Molecular Formula: C56H73Cl2F3N14O10S2
• Molecular Weight: 1294.32 g/mol
• Exact Mass: 1292.44
• IUPAC Name: N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid
• SMILES: C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38ClN7O5S.C24H30ClN7O3S.C2HF3O2.CH4/c1-18-16-37-25(32-26(18)35-13-11-20(17-35)31-28(39)42-29(2,3)4)15-23(33-37)24-8-6-7-12-36(24)27(38)21-14-19(30)9-10-22(21)34-43(5,40)41;1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35;3-2(4,5)1(6)7;/h9-10,14-16,20,24,34H,6-8,11-13,17H2,1-5H3,(H,31,39);6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3;(H,6,7);1H4/t20-,24-;17-,21-;;/m00../s1
• InChIKey: LFEOZSJRENNOPR-LRDJMDLBSA-N
• XLogP: 8.77
• TPSA: 301.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.32
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid (CID 159647701) is N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is LFEOZSJRENNOPR-LRDJMDLBSA-N. The full InChI is InChI=1S/C29H38ClN7O5S.C24H30ClN7O3S.C2HF3O2.CH4/c1-18-16-37-25(32-26(18)35-13-11-20(17-35)31-28(39)42-29(2,3)4)15-23(33-37)24-8-6-7-12-36(24)27(38)21-14-19(30)9-10-22(21)34-43(5,40)41;1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35;3-2(4,5)1(6)7;/h9-10,14-16,20,24,34H,6-8,11-13,17H2,1-5H3,(H,31,39);6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3;(H,6,7);1H4/t20-,24-;17-,21-;;/m00../s1.

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

N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1294.32 g/mol, XLogP of 8.77, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159647701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).