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

C20H24F2N4O3 — CID 138595348

IUPACpropan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)[C@H]2CC2(F)F)C1
InChIInChI=1S/C20H24F2N4O3/c1-11(2)29-19(28)14-9-24-17-13(5-6-23-17)16(14)25-12-4-3-7-26(10-12)18(27)15-8-20(15,21)22/h5-6,9,11-12,15H,3-4,7-8,10H2,1-2H3,(H2,23,24,25)/t12-,15-/m1/s1
InChIKeyXYQZAEZZWKQDOC-IUODEOHRSA-N
MW406.43 g/mol
LogP3.19
Rot. Bonds5

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

propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595348) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595348
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Namepropan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)[C@H]2CC2(F)F)C1
InChIInChI=1S/C20H24F2N4O3/c1-11(2)29-19(28)14-9-24-17-13(5-6-23-17)16(14)25-12-4-3-7-26(10-12)18(27)15-8-20(15,21)22/h5-6,9,11-12,15H,3-4,7-8,10H2,1-2H3,(H2,23,24,25)/t12-,15-/m1/s1
InChIKeyXYQZAEZZWKQDOC-IUODEOHRSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595348) is propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)[C@H]2CC2(F)F)C1.
What is the InChIKey of propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is XYQZAEZZWKQDOC-IUODEOHRSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-11(2)29-19(28)14-9-24-17-13(5-6-23-17)16(14)25-12-4-3-7-26(10-12)18(27)15-8-20(15,21)22/h5-6,9,11-12,15H,3-4,7-8,10H2,1-2H3,(H2,23,24,25)/t12-,15-/m1/s1.
What are the key properties of propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).