(3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

C19H21F2N5O2 — CID 95707373

IUPAC(3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)c(F)c2)[C@H]1CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C19H21F2N5O2/c20-14-2-1-12(7-15(14)21)10-25-6-4-22-19(28)17(25)8-18(27)26-5-3-16-13(11-26)9-23-24-16/h1-2,7,9,17H,3-6,8,10-11H2,(H,22,28)(H,23,24)/t17-/m0/s1
InChIKeyQOAALVOAWYXAIG-KRWDZBQOSA-N
MW389.41 g/mol
LogP0.96
Rot. Bonds4

About (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

(3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one (PubChem CID 95707373) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
PubChem CID95707373
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)c(F)c2)[C@H]1CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C19H21F2N5O2/c20-14-2-1-12(7-15(14)21)10-25-6-4-22-19(28)17(25)8-18(27)26-5-3-16-13(11-26)9-23-24-16/h1-2,7,9,17H,3-6,8,10-11H2,(H,22,28)(H,23,24)/t17-/m0/s1
InChIKeyQOAALVOAWYXAIG-KRWDZBQOSA-N
XLogP0.96
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one (CID 95707373) is (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one is O=C1NCCN(Cc2ccc(F)c(F)c2)[C@H]1CC(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
The InChIKey is QOAALVOAWYXAIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c20-14-2-1-12(7-15(14)21)10-25-6-4-22-19(28)17(25)8-18(27)26-5-3-16-13(11-26)9-23-24-16/h1-2,7,9,17H,3-6,8,10-11H2,(H,22,28)(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
(3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one has a molecular weight of 389.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3,4-difluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 95707373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).