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

C58H77Cl2F3N14O12S2 — CID 157427964

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

N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid (PubChem CID 157427964) has the molecular formula C58H77Cl2F3N14O12S2 and a molecular weight of 1354.37 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 157427964
• Molecular Formula: C58H77Cl2F3N14O12S2
• Molecular Weight: 1354.37 g/mol
• Exact Mass: 1352.46
• IUPAC Name: N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid
• SMILES: C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)C[C@H]1CO.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H40ClN7O6S.C25H32ClN7O4S.C2HF3O2.CH4/c1-18-15-38-26(33-27(18)37-16-20(13-21(37)17-39)32-29(41)44-30(2,3)4)14-24(34-38)25-8-6-7-11-36(25)28(40)22-12-19(31)9-10-23(22)35-45(5,42)43;1-15-12-33-23(28-24(15)32-13-17(27)10-18(32)14-34)11-21(29-33)22-5-3-4-8-31(22)25(35)19-9-16(26)6-7-20(19)30-38(2,36)37;3-2(4,5)1(6)7;/h9-10,12,14-15,20-21,25,35,39H,6-8,11,13,16-17H2,1-5H3,(H,32,41);6-7,9,11-12,17-18,22,30,34H,3-5,8,10,13-14,27H2,1-2H3;(H,6,7);1H4/t20-,21-,25-;17-,18-,22-;;/m00../s1
• InChIKey: XZGPUPNEELNTEG-MVYDLPHFSA-N
• XLogP: 7.49
• TPSA: 341.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1354.37
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid (CID 157427964) is N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid is C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)C[C@H]1CO.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1CO.O=C(O)C(F)(F)F.

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

The InChIKey is XZGPUPNEELNTEG-MVYDLPHFSA-N. The full InChI is InChI=1S/C30H40ClN7O6S.C25H32ClN7O4S.C2HF3O2.CH4/c1-18-15-38-26(33-27(18)37-16-20(13-21(37)17-39)32-29(41)44-30(2,3)4)14-24(34-38)25-8-6-7-11-36(25)28(40)22-12-19(31)9-10-23(22)35-45(5,42)43;1-15-12-33-23(28-24(15)32-13-17(27)10-18(32)14-34)11-21(29-33)22-5-3-4-8-31(22)25(35)19-9-16(26)6-7-20(19)30-38(2,36)37;3-2(4,5)1(6)7;/h9-10,12,14-15,20-21,25,35,39H,6-8,11,13,16-17H2,1-5H3,(H,32,41);6-7,9,11-12,17-18,22,30,34H,3-5,8,10,13-14,27H2,1-2H3;(H,6,7);1H4/t20-,21-,25-;17-,18-,22-;;/m00../s1.

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

N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1354.37 g/mol, XLogP of 7.49, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(3S,5S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157427964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).