tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

C31H39F3N8O4 — CID 118139732

IUPACtert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C31H39F3N8O4/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39)
InChIKeySLDMGHDQFLWYMF-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 118139732) has the molecular formula C31H39F3N8O4 and a molecular weight of 644.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID118139732
Molecular FormulaC31H39F3N8O4
Molecular Weight644.70 g/mol
Exact Mass644.30
IUPAC Nametert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C31H39F3N8O4/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39)
InChIKeySLDMGHDQFLWYMF-UHFFFAOYSA-N
XLogP5.60
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 118139732) is tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is SLDMGHDQFLWYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O4/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39).
What are the key properties of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 644.70 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118139732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).