N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid

N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid (PubChem CID 159967763) has the molecular formula C60H77Cl2F3N14O10S2 and a molecular weight of 1346.40 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid
PubChem CID	159967763
Molecular Formula	C60H77Cl2F3N14O10S2
Molecular Weight	1346.40 g/mol
Exact Mass	1344.47
IUPAC Name	N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-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)C2(CC2)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](NC(=O)OC(C)(C)C)C2(CC2)C1.O=C(O)C(F)(F)F
InChI	InChI=1S/C31H40ClN7O5S.C26H32ClN7O3S.C2HF3O2.CH4/c1-19-16-39-26(34-27(19)37-17-25(31(18-37)11-12-31)33-29(41)44-30(2,3)4)15-23(35-39)24-8-6-7-13-38(24)28(40)21-14-20(32)9-10-22(21)36-45(5,42)43;1-16-13-34-23(29-24(16)32-14-22(28)26(15-32)8-9-26)12-20(30-34)21-5-3-4-10-33(21)25(35)18-11-17(27)6-7-19(18)31-38(2,36)37;3-2(4,5)1(6)7;/h9-10,14-16,24-25,36H,6-8,11-13,17-18H2,1-5H3,(H,33,41);6-7,11-13,21-22,31H,3-5,8-10,14-15,28H2,1-2H3;(H,6,7);1H4/t24-,25+;21-,22+;;/m00../s1
InChIKey	DCUZUOZYEOTNFG-VTIULHEXSA-N
XLogP	9.55
TPSA	301.47 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	11
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.40
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Analyze N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid (CID 159967763) is N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-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)C2(CC2)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](NC(=O)OC(C)(C)C)C2(CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid?

The InChIKey is DCUZUOZYEOTNFG-VTIULHEXSA-N. The full InChI is InChI=1S/C31H40ClN7O5S.C26H32ClN7O3S.C2HF3O2.CH4/c1-19-16-39-26(34-27(19)37-17-25(31(18-37)11-12-31)33-29(41)44-30(2,3)4)15-23(35-39)24-8-6-7-13-38(24)28(40)21-14-20(32)9-10-22(21)36-45(5,42)43;1-16-13-34-23(29-24(16)32-14-22(28)26(15-32)8-9-26)12-20(30-34)21-5-3-4-10-33(21)25(35)18-11-17(27)6-7-19(18)31-38(2,36)37;3-2(4,5)1(6)7;/h9-10,14-16,24-25,36H,6-8,11-13,17-18H2,1-5H3,(H,33,41);6-7,11-13,21-22,31H,3-5,8-10,14-15,28H2,1-2H3;(H,6,7);1H4/t24-,25+;21-,22+;;/m00../s1.

What are the key properties of N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid?

Where does this data come from?

All data for N-[2-[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(7S)-5-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159967763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).