2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C22H23F2N5O2 — CID 71555187

IUPAC2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOCc1cnn(C)c1-c1cc2c(cn1)C(=O)N([C@H](CN)Cc1cc(F)cc(F)c1)C2
InChIInChI=1S/C22H23F2N5O2/c1-28-21(15(9-27-28)12-31-2)20-6-14-11-29(22(30)19(14)10-26-20)18(8-25)5-13-3-16(23)7-17(24)4-13/h3-4,6-7,9-10,18H,5,8,11-12,25H2,1-2H3/t18-/m0/s1
InChIKeyWGJXSTZOAFWKSJ-SFHVURJKSA-N
MW427.46 g/mol
LogP2.43
Rot. Bonds7

About 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 71555187) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID71555187
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOCc1cnn(C)c1-c1cc2c(cn1)C(=O)N([C@H](CN)Cc1cc(F)cc(F)c1)C2
InChIInChI=1S/C22H23F2N5O2/c1-28-21(15(9-27-28)12-31-2)20-6-14-11-29(22(30)19(14)10-26-20)18(8-25)5-13-3-16(23)7-17(24)4-13/h3-4,6-7,9-10,18H,5,8,11-12,25H2,1-2H3/t18-/m0/s1
InChIKeyWGJXSTZOAFWKSJ-SFHVURJKSA-N
XLogP2.43
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 71555187) is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is COCc1cnn(C)c1-c1cc2c(cn1)C(=O)N([C@H](CN)Cc1cc(F)cc(F)c1)C2.
What is the InChIKey of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is WGJXSTZOAFWKSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-28-21(15(9-27-28)12-31-2)20-6-14-11-29(22(30)19(14)10-26-20)18(8-25)5-13-3-16(23)7-17(24)4-13/h3-4,6-7,9-10,18H,5,8,11-12,25H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 427.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71555187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).