tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate

C26H29FN4O2 — CID 123463007

IUPACtert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCc1ccc2c(CC(=O)OC(C)(C)C)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1
InChIInChI=1S/C26H29FN4O2/c1-16-14-28-30(6)23(16)12-18-11-20(27)8-10-22(18)31-15-19(13-24(32)33-26(3,4)5)21-9-7-17(2)29-25(21)31/h7-11,14-15H,12-13H2,1-6H3
InChIKeyLTKUKUMXIGOIKO-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate

tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 123463007) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID123463007
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Nametert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCc1ccc2c(CC(=O)OC(C)(C)C)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1
InChIInChI=1S/C26H29FN4O2/c1-16-14-28-30(6)23(16)12-18-11-20(27)8-10-22(18)31-15-19(13-24(32)33-26(3,4)5)21-9-7-17(2)29-25(21)31/h7-11,14-15H,12-13H2,1-6H3
InChIKeyLTKUKUMXIGOIKO-UHFFFAOYSA-N
XLogP4.99
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-[(3,5-Dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225655
2-[1-[(3,4-Difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
Ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964510
2-[1-(6-Indazol-1-ylpyrazin-2-yl)pyrrol-3-yl]acetic acid
CID 70686258
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71222492
2-[1-[2-[(3-Benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225493
2-[1-[4-Chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225606
2-[1-[2-[[1-(Cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225636
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
2-[6-Methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate (CID 123463007) is tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate is Cc1ccc2c(CC(=O)OC(C)(C)C)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1.
What is the InChIKey of tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is LTKUKUMXIGOIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-16-14-28-30(6)23(16)12-18-11-20(27)8-10-22(18)31-15-19(13-24(32)33-26(3,4)5)21-9-7-17(2)29-25(21)31/h7-11,14-15H,12-13H2,1-6H3.
What are the key properties of tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate?
tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 448.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 123463007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).