tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate

C28H28FN5O3 — CID 59067874

IUPACtert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)37-27(36)34-16-4-5-21(34)26(35)32-22-11-10-20-23(17-12-14-30-15-13-17)24(33-25(20)31-22)18-6-8-19(29)9-7-18/h6-15,21H,4-5,16H2,1-3H3,(H2,31,32,33,35)/t21-/m0/s1
InChIKeySSUUVVPUUZZBKU-NRFANRHFSA-N
MW501.56 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59067874) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59067874
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Nametert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)37-27(36)34-16-4-5-21(34)26(35)32-22-11-10-20-23(17-12-14-30-15-13-17)24(33-25(20)31-22)18-6-8-19(29)9-7-18/h6-15,21H,4-5,16H2,1-3H3,(H2,31,32,33,35)/t21-/m0/s1
InChIKeySSUUVVPUUZZBKU-NRFANRHFSA-N
XLogP5.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137634895
N-ethyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137661938
Cdk9-IN-13
CID 163196243
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
(4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)(2-phenylpyrrolidin-1-yl)methanone
CID 11596252
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335
1-Benzyl-3-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carbonyl)pyrrolidin-2-one
CID 22282945
2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 44379037
2-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetamide
CID 44563071
4-Amino-N-(4-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-Amino-N-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142023
[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
CID 46181099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59067874) is tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SSUUVVPUUZZBKU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-28(2,3)37-27(36)34-16-4-5-21(34)26(35)32-22-11-10-20-23(17-12-14-30-15-13-17)24(33-25(20)31-22)18-6-8-19(29)9-7-18/h6-15,21H,4-5,16H2,1-3H3,(H2,31,32,33,35)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59067874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).