tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C31H33F4N5O5 — CID 142504155

IUPACtert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(C(=O)C(F)(F)F)cc4)CCCCC3)ccc21
InChIInChI=1S/C31H33F4N5O5/c1-29(2,3)45-28(44)40-22-11-12-24(37-21(22)16-36-40)38-26(42)23-15-20(32)17-39(23)27(43)30(13-5-4-6-14-30)19-9-7-18(8-10-19)25(41)31(33,34)35/h7-12,16,20,23H,4-6,13-15,17H2,1-3H3,(H,37,38,42)/t20-,23-/m1/s1
InChIKeyWVCXENKIPBIKPI-NFBKMPQASA-N
MW631.63 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504155) has the molecular formula C31H33F4N5O5 and a molecular weight of 631.63 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504155
Molecular FormulaC31H33F4N5O5
Molecular Weight631.63 g/mol
Exact Mass631.24
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(C(=O)C(F)(F)F)cc4)CCCCC3)ccc21
InChIInChI=1S/C31H33F4N5O5/c1-29(2,3)45-28(44)40-22-11-12-24(37-21(22)16-36-40)38-26(42)23-15-20(32)17-39(23)27(43)30(13-5-4-6-14-30)19-9-7-18(8-10-19)25(41)31(33,34)35/h7-12,16,20,23H,4-6,13-15,17H2,1-3H3,(H,37,38,42)/t20-,23-/m1/s1
InChIKeyWVCXENKIPBIKPI-NFBKMPQASA-N
XLogP5.74
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504155) is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(C(=O)C(F)(F)F)cc4)CCCCC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is WVCXENKIPBIKPI-NFBKMPQASA-N. The full InChI is InChI=1S/C31H33F4N5O5/c1-29(2,3)45-28(44)40-22-11-12-24(37-21(22)16-36-40)38-26(42)23-15-20(32)17-39(23)27(43)30(13-5-4-6-14-30)19-9-7-18(8-10-19)25(41)31(33,34)35/h7-12,16,20,23H,4-6,13-15,17H2,1-3H3,(H,37,38,42)/t20-,23-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 631.63 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).