2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde

C30H33FN8O3 — CID 139381157

IUPAC2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde
SMILESCN1CCn2nc(NC3CC(c4ccnc(N5CCc6c(c(F)c7n6CCCC7)C5=O)c4C=O)=CN(C)C3=O)cc2C1
InChIInChI=1S/C30H33FN8O3/c1-35-11-12-39-19(16-35)14-25(34-39)33-22-13-18(15-36(2)29(22)41)20-6-8-32-28(21(20)17-40)38-10-7-23-26(30(38)42)27(31)24-5-3-4-9-37(23)24/h6,8,14-15,17,22H,3-5,7,9-13,16H2,1-2H3,(H,33,34)
InChIKeyWKPPQVHIWKZVGJ-UHFFFAOYSA-N
MW572.65 g/mol
LogP2.70
Rot. Bonds5

About 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde

2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde (PubChem CID 139381157) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde
PubChem CID139381157
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Name2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde
SMILESCN1CCn2nc(NC3CC(c4ccnc(N5CCc6c(c(F)c7n6CCCC7)C5=O)c4C=O)=CN(C)C3=O)cc2C1
InChIInChI=1S/C30H33FN8O3/c1-35-11-12-39-19(16-35)14-25(34-39)33-22-13-18(15-36(2)29(22)41)20-6-8-32-28(21(20)17-40)38-10-7-23-26(30(38)42)27(31)24-5-3-4-9-37(23)24/h6,8,14-15,17,22H,3-5,7,9-13,16H2,1-2H3,(H,33,34)
InChIKeyWKPPQVHIWKZVGJ-UHFFFAOYSA-N
XLogP2.70
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde (CID 139381157) is 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde is CN1CCn2nc(NC3CC(c4ccnc(N5CCc6c(c(F)c7n6CCCC7)C5=O)c4C=O)=CN(C)C3=O)cc2C1.
What is the InChIKey of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde?
The InChIKey is WKPPQVHIWKZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-35-11-12-39-19(16-35)14-25(34-39)33-22-13-18(15-36(2)29(22)41)20-6-8-32-28(21(20)17-40)38-10-7-23-26(30(38)42)27(31)24-5-3-4-9-37(23)24/h6,8,14-15,17,22H,3-5,7,9-13,16H2,1-2H3,(H,33,34).
What are the key properties of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde?
2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde has a molecular weight of 572.65 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-[1-methyl-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 139381157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).