ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H24F2N4O3 — CID 138595371

IUPACethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)[C@H]2CC2(F)F)CC[C@H]1C
InChIInChI=1S/C20H24F2N4O3/c1-3-29-19(28)13-9-24-17-12(4-6-23-17)16(13)25-15-10-26(7-5-11(15)2)18(27)14-8-20(14,21)22/h4,6,9,11,14-15H,3,5,7-8,10H2,1-2H3,(H2,23,24,25)/t11-,14-,15+/m1/s1
InChIKeyGFQNYOYLJKHVRI-DFBGVHRSSA-N
MW406.43 g/mol
LogP3.04
Rot. Bonds5

About ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595371) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595371
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Nameethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)[C@H]2CC2(F)F)CC[C@H]1C
InChIInChI=1S/C20H24F2N4O3/c1-3-29-19(28)13-9-24-17-12(4-6-23-17)16(13)25-15-10-26(7-5-11(15)2)18(27)14-8-20(14,21)22/h4,6,9,11,14-15H,3,5,7-8,10H2,1-2H3,(H2,23,24,25)/t11-,14-,15+/m1/s1
InChIKeyGFQNYOYLJKHVRI-DFBGVHRSSA-N
XLogP3.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595371) is ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)[C@H]2CC2(F)F)CC[C@H]1C.
What is the InChIKey of ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is GFQNYOYLJKHVRI-DFBGVHRSSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-3-29-19(28)13-9-24-17-12(4-6-23-17)16(13)25-15-10-26(7-5-11(15)2)18(27)14-8-20(14,21)22/h4,6,9,11,14-15H,3,5,7-8,10H2,1-2H3,(H2,23,24,25)/t11-,14-,15+/m1/s1.
What are the key properties of ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,4R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).