tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate

C21H27FN4O3 — CID 138561771

IUPACtert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)C(F)C1
InChIInChI=1S/C21H27FN4O3/c1-21(2,3)29-20(28)26-9-7-13(16(22)11-26)15-10-17(25-19(27)12-4-5-12)24-18-14(15)6-8-23-18/h6,8,10,12-13,16H,4-5,7,9,11H2,1-3H3,(H2,23,24,25,27)
InChIKeyWIFOAVWFRHYYLJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 138561771) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID138561771
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Nametert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)C(F)C1
InChIInChI=1S/C21H27FN4O3/c1-21(2,3)29-20(28)26-9-7-13(16(22)11-26)15-10-17(25-19(27)12-4-5-12)24-18-14(15)6-8-23-18/h6,8,10,12-13,16H,4-5,7,9,11H2,1-3H3,(H2,23,24,25,27)
InChIKeyWIFOAVWFRHYYLJ-UHFFFAOYSA-N
XLogP3.97
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

VX 509
CID 59422203
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 68308668
2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
CID 135962835
2-(4-methoxypiperidin-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
CID 135962852
2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
CID 135962854
6-(cyclohexylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyridin-2-one
CID 57392258
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
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
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
(1-phenylcyclopropyl)-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 42603038
2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 44379037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate (CID 138561771) is tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)C(F)C1.
What is the InChIKey of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is WIFOAVWFRHYYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-21(2,3)29-20(28)26-9-7-13(16(22)11-26)15-10-17(25-19(27)12-4-5-12)24-18-14(15)6-8-23-18/h6,8,10,12-13,16H,4-5,7,9,11H2,1-3H3,(H2,23,24,25,27).
What are the key properties of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138561771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).