tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C28H31F2N7O3 — CID 162382494

IUPACtert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C)c3F)c3c(N)nccc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H31F2N7O3/c1-15-33-25-22(35(15)5)12-19(29)18(24(25)30)7-8-20-23-21(9-10-32-26(23)31)37(34-20)16-11-17(14-39-6)36(13-16)27(38)40-28(2,3)4/h9-10,12,16-17H,11,13-14H2,1-6H3,(H2,31,32)/t16-,17+/m0/s1
InChIKeyJWHNVQLSFQRLLM-DLBZAZTESA-N
MW551.60 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162382494) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162382494
Molecular FormulaC28H31F2N7O3
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Nametert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C)c3F)c3c(N)nccc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H31F2N7O3/c1-15-33-25-22(35(15)5)12-19(29)18(24(25)30)7-8-20-23-21(9-10-32-26(23)31)37(34-20)16-11-17(14-39-6)36(13-16)27(38)40-28(2,3)4/h9-10,12,16-17H,11,13-14H2,1-6H3,(H2,31,32)/t16-,17+/m0/s1
InChIKeyJWHNVQLSFQRLLM-DLBZAZTESA-N
XLogP4.08
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162382494) is tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C)c3F)c3c(N)nccc32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is JWHNVQLSFQRLLM-DLBZAZTESA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-15-33-25-22(35(15)5)12-19(29)18(24(25)30)7-8-20-23-21(9-10-32-26(23)31)37(34-20)16-11-17(14-39-6)36(13-16)27(38)40-28(2,3)4/h9-10,12,16-17H,11,13-14H2,1-6H3,(H2,31,32)/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 551.60 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162382494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).