tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

C33H37F3N6O5 — CID 123487616

IUPACtert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)CCC5=CN=C(N)CC5)cc4c3)nc2)CC1
InChIInChI=1S/C33H37F3N6O5/c1-32(2,3)47-31(45)42-12-10-41(11-13-42)30(44)21-6-7-26(38-18-21)22-14-23-15-24(46-29(23)25(16-22)33(34,35)36)19-40-28(43)9-5-20-4-8-27(37)39-17-20/h6-7,14-18H,4-5,8-13,19H2,1-3H3,(H2,37,39)(H,40,43)
InChIKeyKBIQSJZXXCLUIZ-UHFFFAOYSA-N
MW654.69 g/mol
LogP5.64
Rot. Bonds7

About tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 123487616) has the molecular formula C33H37F3N6O5 and a molecular weight of 654.69 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID123487616
Molecular FormulaC33H37F3N6O5
Molecular Weight654.69 g/mol
Exact Mass654.28
IUPAC Nametert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)CCC5=CN=C(N)CC5)cc4c3)nc2)CC1
InChIInChI=1S/C33H37F3N6O5/c1-32(2,3)47-31(45)42-12-10-41(11-13-42)30(44)21-6-7-26(38-18-21)22-14-23-15-24(46-29(23)25(16-22)33(34,35)36)19-40-28(43)9-5-20-4-8-27(37)39-17-20/h6-7,14-18H,4-5,8-13,19H2,1-3H3,(H2,37,39)(H,40,43)
InChIKeyKBIQSJZXXCLUIZ-UHFFFAOYSA-N
XLogP5.64
TPSA143.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Padnarsertib
CID 117779453
4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
2-[2-[(3-aminoazetidin-1-yl)-pyridin-4-ylmethyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71251176
4-[(6-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274462
4-[(6-{2-[2-(1-Piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274469
4-{[6-(2-{2-[1-Azepanyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 22274472
4-[(6-{2-[2-(1-Pyrrolidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274481
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
Benzofuran-2-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606572
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
2-(dimethylamino)-N-[4-[8-(6-methoxy-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]acetamide
CID 141509628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 123487616) is tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)CCC5=CN=C(N)CC5)cc4c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is KBIQSJZXXCLUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O5/c1-32(2,3)47-31(45)42-12-10-41(11-13-42)30(44)21-6-7-26(38-18-21)22-14-23-15-24(46-29(23)25(16-22)33(34,35)36)19-40-28(43)9-5-20-4-8-27(37)39-17-20/h6-7,14-18H,4-5,8-13,19H2,1-3H3,(H2,37,39)(H,40,43).
What are the key properties of tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 654.69 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-[[3-(2-amino-3,4-dihydropyridin-5-yl)propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 123487616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).