1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

C27H24F2N6O5 — CID 16758225

IUPAC1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILESCOc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIInChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1
InChIKeyGRRHHDRNCLEFSY-MRXNPFEDSA-N
MW550.52 g/mol
LogP2.15
Rot. Bonds5

About 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 16758225) has the molecular formula C27H24F2N6O5 and a molecular weight of 550.52 g/mol. Its IUPAC name is 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
PubChem CID16758225
Molecular FormulaC27H24F2N6O5
Molecular Weight550.52 g/mol
Exact Mass550.18
IUPAC Name1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILESCOc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
InChIInChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1
InChIKeyGRRHHDRNCLEFSY-MRXNPFEDSA-N
XLogP2.15
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 16758225) is 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is GRRHHDRNCLEFSY-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1.
What are the key properties of 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 550.52 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 16758225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).