tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C26H24F3N7O2 — CID 86685332

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc4nccn34)cn2)C1
InChIInChI=1S/C26H24F3N7O2/c1-24(2,3)38-23(37)34-15-25(16-34,8-9-30)36-14-18(13-32-36)22-33-20(12-21-31-10-11-35(21)22)17-4-6-19(7-5-17)26(27,28)29/h4-7,10-14H,8,15-16H2,1-3H3
InChIKeyOUFVCCCGKQPHAE-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 86685332) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID86685332
Molecular FormulaC26H24F3N7O2
Molecular Weight523.52 g/mol
Exact Mass523.19
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc4nccn34)cn2)C1
InChIInChI=1S/C26H24F3N7O2/c1-24(2,3)38-23(37)34-15-25(16-34,8-9-30)36-14-18(13-32-36)22-33-20(12-21-31-10-11-35(21)22)17-4-6-19(7-5-17)26(27,28)29/h4-7,10-14H,8,15-16H2,1-3H3
InChIKeyOUFVCCCGKQPHAE-UHFFFAOYSA-N
XLogP5.14
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 86685332) is tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc4nccn34)cn2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is OUFVCCCGKQPHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c1-24(2,3)38-23(37)34-15-25(16-34,8-9-30)36-14-18(13-32-36)22-33-20(12-21-31-10-11-35(21)22)17-4-6-19(7-5-17)26(27,28)29/h4-7,10-14H,8,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 523.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[7-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 86685332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).