6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C15H17FN6O — CID 58317569

IUPAC6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1cc(-c2nc(N3CC[C@H](N)C3)c(F)c3c2C(=O)NC3)cn1
InChIInChI=1S/C15H17FN6O/c1-21-6-8(4-19-21)13-11-10(5-18-15(11)23)12(16)14(20-13)22-3-2-9(17)7-22/h4,6,9H,2-3,5,7,17H2,1H3,(H,18,23)/t9-/m0/s1
InChIKeyZSWNYKLXHIEKMU-VIFPVBQESA-N
MW316.34 g/mol
LogP0.40
Rot. Bonds2

About 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317569) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317569
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1cc(-c2nc(N3CC[C@H](N)C3)c(F)c3c2C(=O)NC3)cn1
InChIInChI=1S/C15H17FN6O/c1-21-6-8(4-19-21)13-11-10(5-18-15(11)23)12(16)14(20-13)22-3-2-9(17)7-22/h4,6,9H,2-3,5,7,17H2,1H3,(H,18,23)/t9-/m0/s1
InChIKeyZSWNYKLXHIEKMU-VIFPVBQESA-N
XLogP0.40
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 58317569) is 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cn1cc(-c2nc(N3CC[C@H](N)C3)c(F)c3c2C(=O)NC3)cn1.
What is the InChIKey of 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is ZSWNYKLXHIEKMU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17FN6O/c1-21-6-8(4-19-21)13-11-10(5-18-15(11)23)12(16)14(20-13)22-3-2-9(17)7-22/h4,6,9H,2-3,5,7,17H2,1H3,(H,18,23)/t9-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 316.34 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).