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

C20H24F2N4O3 — CID 138595331

IUPACpropyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCN(C(=O)[C@@H]2CC2(F)F)C1
InChIInChI=1S/C20H24F2N4O3/c1-2-8-29-19(28)14-10-24-17-13(5-6-23-17)16(14)25-12-4-3-7-26(11-12)18(27)15-9-20(15,21)22/h5-6,10,12,15H,2-4,7-9,11H2,1H3,(H2,23,24,25)/t12?,15-/m0/s1
InChIKeySFEVIFVIISFGRU-CVRLYYSRSA-N
MW406.43 g/mol
LogP3.19
Rot. Bonds6

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

propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595331) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595331
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Namepropyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCN(C(=O)[C@@H]2CC2(F)F)C1
InChIInChI=1S/C20H24F2N4O3/c1-2-8-29-19(28)14-10-24-17-13(5-6-23-17)16(14)25-12-4-3-7-26(11-12)18(27)15-9-20(15,21)22/h5-6,10,12,15H,2-4,7-9,11H2,1H3,(H2,23,24,25)/t12?,15-/m0/s1
InChIKeySFEVIFVIISFGRU-CVRLYYSRSA-N
XLogP3.19
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595331) is propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCN(C(=O)[C@@H]2CC2(F)F)C1.
What is the InChIKey of propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is SFEVIFVIISFGRU-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-2-8-29-19(28)14-10-24-17-13(5-6-23-17)16(14)25-12-4-3-7-26(11-12)18(27)15-9-20(15,21)22/h5-6,10,12,15H,2-4,7-9,11H2,1H3,(H2,23,24,25)/t12?,15-/m0/s1.
What are the key properties of propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propyl 4-[[1-[(1S)-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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).