tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C31H33F6N5O4 — CID 59218759

IUPACtert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COC(c1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H33F6N5O4/c1-28(2,3)46-27(44)42-17-5-6-23(42)19-45-29(30(32,33)34,31(35,36)37)21-8-10-22(11-9-21)41-26(43)24-7-4-14-39-25(24)40-18-20-12-15-38-16-13-20/h4,7-16,23H,5-6,17-19H2,1-3H3,(H,39,40)(H,41,43)/t23-/m0/s1
InChIKeyMBCJVNKPKWNJRF-QHCPKHFHSA-N
MW653.62 g/mol
LogP7.08
Rot. Bonds9

About tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 59218759) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID59218759
Molecular FormulaC31H33F6N5O4
Molecular Weight653.62 g/mol
Exact Mass653.24
IUPAC Nametert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COC(c1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H33F6N5O4/c1-28(2,3)46-27(44)42-17-5-6-23(42)19-45-29(30(32,33)34,31(35,36)37)21-8-10-22(11-9-21)41-26(43)24-7-4-14-39-25(24)40-18-20-12-15-38-16-13-20/h4,7-16,23H,5-6,17-19H2,1-3H3,(H,39,40)(H,41,43)/t23-/m0/s1
InChIKeyMBCJVNKPKWNJRF-QHCPKHFHSA-N
XLogP7.08
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 59218759) is tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COC(c1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is MBCJVNKPKWNJRF-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-28(2,3)46-27(44)42-17-5-6-23(42)19-45-29(30(32,33)34,31(35,36)37)21-8-10-22(11-9-21)41-26(43)24-7-4-14-39-25(24)40-18-20-12-15-38-16-13-20/h4,7-16,23H,5-6,17-19H2,1-3H3,(H,39,40)(H,41,43)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 653.62 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenyl]propan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59218759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).