tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate

C30H31F3N6O3 — CID 152943726

IUPACtert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CN(c2ccnc(-c3ccn4c(-c5cccc(NC(=O)CCC(F)(F)F)c5)cnc4c3)n2)C1
InChIInChI=1S/C30H31F3N6O3/c1-29(2,3)42-27(41)13-19-17-38(18-19)24-8-11-34-28(37-24)21-9-12-39-23(16-35-25(39)15-21)20-5-4-6-22(14-20)36-26(40)7-10-30(31,32)33/h4-6,8-9,11-12,14-16,19H,7,10,13,17-18H2,1-3H3,(H,36,40)
InChIKeyUNIHNKPGYTXGFP-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate

tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate (PubChem CID 152943726) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate
PubChem CID152943726
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Nametert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CN(c2ccnc(-c3ccn4c(-c5cccc(NC(=O)CCC(F)(F)F)c5)cnc4c3)n2)C1
InChIInChI=1S/C30H31F3N6O3/c1-29(2,3)42-27(41)13-19-17-38(18-19)24-8-11-34-28(37-24)21-9-12-39-23(16-35-25(39)15-21)20-5-4-6-22(14-20)36-26(40)7-10-30(31,32)33/h4-6,8-9,11-12,14-16,19H,7,10,13,17-18H2,1-3H3,(H,36,40)
InChIKeyUNIHNKPGYTXGFP-UHFFFAOYSA-N
XLogP5.91
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[7-(6-ethoxy-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-4,4,4-trifluorobutanamide
CID 159389279
4,4,4-trifluoro-N-[3-fluoro-5-(7-pyrimidin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]butanamide
CID 152786925
N-[3-[7-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-4,4,4-trifluorobutanamide
CID 158300216
5,5,5-trifluoro-1-[3-[7-(4-propan-2-ylpyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 159734873
1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 162069426
4,4,4-trifluoro-N-[3-fluoro-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]butanamide
CID 158381879
1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766773
1-[3-[7-(2,4-dimethyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321020
1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766770
1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
CID 138541469
N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid
CID 68595103
1-[3-[7-[5-(1,1-difluoroethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 147204904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate (CID 152943726) is tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CN(c2ccnc(-c3ccn4c(-c5cccc(NC(=O)CCC(F)(F)F)c5)cnc4c3)n2)C1.
What is the InChIKey of tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate?
The InChIKey is UNIHNKPGYTXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-29(2,3)42-27(41)13-19-17-38(18-19)24-8-11-34-28(37-24)21-9-12-39-23(16-35-25(39)15-21)20-5-4-6-22(14-20)36-26(40)7-10-30(31,32)33/h4-6,8-9,11-12,14-16,19H,7,10,13,17-18H2,1-3H3,(H,36,40).
What are the key properties of tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate?
tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate has a molecular weight of 580.61 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[3-[3-(4,4,4-trifluorobutanoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]acetate is sourced from PubChem (CID 152943726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).