tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C30H35F3N6O5 — CID 137169329

IUPACtert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCCC(NC(=O)c1ccc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1C)C(F)(F)F
InChIInChI=1S/C30H35F3N6O5/c1-6-22(30(31,32)33)37-25(40)19-8-7-18(15-17(19)2)36-24-23-20(10-14-35-26(23)41)39(38-24)29(12-13-34)11-9-21(43-16-29)27(42)44-28(3,4)5/h7-8,10,14-15,21-22H,6,9,11-12,16H2,1-5H3,(H,35,41)(H,36,38)(H,37,40)/t21-,22?,29-/m0/s1
InChIKeyAYQFAALVHUFCAE-KHNHWYIKSA-N
MW616.64 g/mol
LogP4.98
Rot. Bonds8

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 137169329) has the molecular formula C30H35F3N6O5 and a molecular weight of 616.64 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID137169329
Molecular FormulaC30H35F3N6O5
Molecular Weight616.64 g/mol
Exact Mass616.26
IUPAC Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCCC(NC(=O)c1ccc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1C)C(F)(F)F
InChIInChI=1S/C30H35F3N6O5/c1-6-22(30(31,32)33)37-25(40)19-8-7-18(15-17(19)2)36-24-23-20(10-14-35-26(23)41)39(38-24)29(12-13-34)11-9-21(43-16-29)27(42)44-28(3,4)5/h7-8,10,14-15,21-22H,6,9,11-12,16H2,1-5H3,(H,35,41)(H,36,38)(H,37,40)/t21-,22?,29-/m0/s1
InChIKeyAYQFAALVHUFCAE-KHNHWYIKSA-N
XLogP4.98
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 137169329) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CCC(NC(=O)c1ccc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The InChIKey is AYQFAALVHUFCAE-KHNHWYIKSA-N. The full InChI is InChI=1S/C30H35F3N6O5/c1-6-22(30(31,32)33)37-25(40)19-8-7-18(15-17(19)2)36-24-23-20(10-14-35-26(23)41)39(38-24)29(12-13-34)11-9-21(43-16-29)27(42)44-28(3,4)5/h7-8,10,14-15,21-22H,6,9,11-12,16H2,1-5H3,(H,35,41)(H,36,38)(H,37,40)/t21-,22?,29-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 616.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 137169329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).