ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H27FN4O4 — CID 59291865

IUPACethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C20H27FN4O4/c1-5-28-18(26)13-10-23-17-12(6-8-22-17)16(13)24-15-7-9-25(11-14(15)21)19(27)29-20(2,3)4/h6,8,10,14-15H,5,7,9,11H2,1-4H3,(H2,22,23,24)/t14-,15?/m0/s1
InChIKeyCVRIVKDEWZEVGH-MLCCFXAWSA-N
MW406.46 g/mol
LogP3.50
Rot. Bonds4

About ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 59291865) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID59291865
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Nameethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C20H27FN4O4/c1-5-28-18(26)13-10-23-17-12(6-8-22-17)16(13)24-15-7-9-25(11-14(15)21)19(27)29-20(2,3)4/h6,8,10,14-15H,5,7,9,11H2,1-4H3,(H2,22,23,24)/t14-,15?/m0/s1
InChIKeyCVRIVKDEWZEVGH-MLCCFXAWSA-N
XLogP3.50
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 59291865) is ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is CVRIVKDEWZEVGH-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-5-28-18(26)13-10-23-17-12(6-8-22-17)16(13)24-15-7-9-25(11-14(15)21)19(27)29-20(2,3)4/h6,8,10,14-15H,5,7,9,11H2,1-4H3,(H2,22,23,24)/t14-,15?/m0/s1.
What are the key properties of ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 59291865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).