5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride

C55H75Cl3N16O8S2 — CID 159078126

IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C30H41ClN8O5S.C25H33ClN8O3S.ClH/c1-19-17-39-26(33-27(19)37-14-12-21(18-37)32-29(41)44-30(2,3)4)16-24(34-39)25-9-7-8-13-38(25)28(40)22-15-20(31)10-11-23(22)35-45(42,43)36(5)6;1-16-14-34-23(28-24(16)32-11-9-18(27)15-32)13-21(29-34)22-6-4-5-10-33(22)25(35)19-12-17(26)7-8-20(19)30-38(36,37)31(2)3;/h10-11,15-17,21,25,35H,7-9,12-14,18H2,1-6H3,(H,32,41);7-8,12-14,18,22,30H,4-6,9-11,15,27H2,1-3H3;1H/t21-,25-;18-,22-;/m00./s1
InChIKeyZOJRCANFZNLIOI-DHNKWJAXSA-N
MW1258.80 g/mol
LogP7.62
Rot. Bonds13

About 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride

5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride (PubChem CID 159078126) has the molecular formula C55H75Cl3N16O8S2 and a molecular weight of 1258.80 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
PubChem CID159078126
Molecular FormulaC55H75Cl3N16O8S2
Molecular Weight1258.80 g/mol
Exact Mass1256.45
IUPAC Name5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C30H41ClN8O5S.C25H33ClN8O3S.ClH/c1-19-17-39-26(33-27(19)37-14-12-21(18-37)32-29(41)44-30(2,3)4)16-24(34-39)25-9-7-8-13-38(25)28(40)22-15-20(31)10-11-23(22)35-45(42,43)36(5)6;1-16-14-34-23(28-24(16)32-11-9-18(27)15-32)13-21(29-34)22-6-4-5-10-33(22)25(35)19-12-17(26)7-8-20(19)30-38(36,37)31(2)3;/h10-11,15-17,21,25,35H,7-9,12-14,18H2,1-6H3,(H,32,41);7-8,12-14,18,22,30H,4-6,9-11,15,27H2,1-3H3;1H/t21-,25-;18-,22-;/m00./s1
InChIKeyZOJRCANFZNLIOI-DHNKWJAXSA-N
XLogP7.62
TPSA270.65 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.80
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride (CID 159078126) is 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride.
What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cl.
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The InChIKey is ZOJRCANFZNLIOI-DHNKWJAXSA-N. The full InChI is InChI=1S/C30H41ClN8O5S.C25H33ClN8O3S.ClH/c1-19-17-39-26(33-27(19)37-14-12-21(18-37)32-29(41)44-30(2,3)4)16-24(34-39)25-9-7-8-13-38(25)28(40)22-15-20(31)10-11-23(22)35-45(42,43)36(5)6;1-16-14-34-23(28-24(16)32-11-9-18(27)15-32)13-21(29-34)22-6-4-5-10-33(22)25(35)19-12-17(26)7-8-20(19)30-38(36,37)31(2)3;/h10-11,15-17,21,25,35H,7-9,12-14,18H2,1-6H3,(H,32,41);7-8,12-14,18,22,30H,4-6,9-11,15,27H2,1-3H3;1H/t21-,25-;18-,22-;/m00./s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride has a molecular weight of 1258.80 g/mol, XLogP of 7.62, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 159078126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).