tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C28H29F3N6O4 — CID 156522593

IUPACtert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C(C)[C@@](C)(O)[C@H]2c2nccn2-c2ccc3ccn(C(=O)OC(C)(C)C)c3n2)n1
InChIInChI=1S/C28H29F3N6O4/c1-15-13-18(28(29,30)31)14-20(33-15)37-21(27(6,40)16(2)24(37)38)23-32-10-12-35(23)19-8-7-17-9-11-36(22(17)34-19)25(39)41-26(3,4)5/h7-14,16,21,40H,1-6H3/t16?,21-,27-/m1/s1
InChIKeyNLNBBGJPSMEYGI-DPMJVSFISA-N
MW570.57 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 156522593) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID156522593
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Nametert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C(C)[C@@](C)(O)[C@H]2c2nccn2-c2ccc3ccn(C(=O)OC(C)(C)C)c3n2)n1
InChIInChI=1S/C28H29F3N6O4/c1-15-13-18(28(29,30)31)14-20(33-15)37-21(27(6,40)16(2)24(37)38)23-32-10-12-35(23)19-8-7-17-9-11-36(22(17)34-19)25(39)41-26(3,4)5/h7-14,16,21,40H,1-6H3/t16?,21-,27-/m1/s1
InChIKeyNLNBBGJPSMEYGI-DPMJVSFISA-N
XLogP5.20
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one
CID 156522796
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl (2R)-4-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-2-methylpiperazine-1-carboxylate
CID 172550618
2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid
CID 175565412
N-(4-fluoro-3-methylphenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826412
N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 165157825
N-methyl-N-(3-methylphenyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 156637482
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 156522593) is tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1cc(C(F)(F)F)cc(N2C(=O)C(C)[C@@](C)(O)[C@H]2c2nccn2-c2ccc3ccn(C(=O)OC(C)(C)C)c3n2)n1.
What is the InChIKey of tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is NLNBBGJPSMEYGI-DPMJVSFISA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-15-13-18(28(29,30)31)14-20(33-15)37-21(27(6,40)16(2)24(37)38)23-32-10-12-35(23)19-8-7-17-9-11-36(22(17)34-19)25(39)41-26(3,4)5/h7-14,16,21,40H,1-6H3/t16?,21-,27-/m1/s1.
What are the key properties of tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[(2R,3R)-3-hydroxy-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-2-yl]imidazol-1-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 156522593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).