tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate

C30H33F7N4O4 — CID 166525305

IUPACtert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(O)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1
InChIInChI=1S/C30H33F7N4O4/c1-24(2,3)45-23(42)41-15-26(6,16-41)27(44,18-7-9-19(10-8-18)28(31,29(32,33)34)30(35,36)37)20-11-17(13-38-14-20)21-12-22(40-39-21)25(4,5)43/h7-14,43-44H,15-16H2,1-6H3,(H,39,40)
InChIKeyJEEQMQHILYBORU-UHFFFAOYSA-N
MW646.60 g/mol
LogP6.48
Rot. Bonds6

About tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate (PubChem CID 166525305) has the molecular formula C30H33F7N4O4 and a molecular weight of 646.60 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate
PubChem CID166525305
Molecular FormulaC30H33F7N4O4
Molecular Weight646.60 g/mol
Exact Mass646.24
IUPAC Nametert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(O)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1
InChIInChI=1S/C30H33F7N4O4/c1-24(2,3)45-23(42)41-15-26(6,16-41)27(44,18-7-9-19(10-8-18)28(31,29(32,33)34)30(35,36)37)20-11-17(13-38-14-20)21-12-22(40-39-21)25(4,5)43/h7-14,43-44H,15-16H2,1-6H3,(H,39,40)
InChIKeyJEEQMQHILYBORU-UHFFFAOYSA-N
XLogP6.48
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate (CID 166525305) is tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C(O)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1.
What is the InChIKey of tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate?
The InChIKey is JEEQMQHILYBORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F7N4O4/c1-24(2,3)45-23(42)41-15-26(6,16-41)27(44,18-7-9-19(10-8-18)28(31,29(32,33)34)30(35,36)37)20-11-17(13-38-14-20)21-12-22(40-39-21)25(4,5)43/h7-14,43-44H,15-16H2,1-6H3,(H,39,40).
What are the key properties of tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate has a molecular weight of 646.60 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 166525305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).