4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde

C37H40FN7O4 — CID 162416918

IUPAC4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C37H40FN7O4/c1-23-18-42(28-21-49-22-28)11-12-43(23)27-6-7-35(39-17-27)40-32-13-24(19-41(2)37(32)48)29-14-25(38)15-34(31(29)20-46)45-10-8-33-30(36(45)47)16-26-5-3-4-9-44(26)33/h6-7,13-17,19-20,23,28H,3-5,8-12,18,21-22H2,1-2H3,(H,39,40)/t23-/m0/s1
InChIKeyRCSKFFINSAMUTR-QHCPKHFHSA-N
MW665.77 g/mol
LogP4.39
Rot. Bonds7

About 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde

4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde (PubChem CID 162416918) has the molecular formula C37H40FN7O4 and a molecular weight of 665.77 g/mol. Its IUPAC name is 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde
PubChem CID162416918
Molecular FormulaC37H40FN7O4
Molecular Weight665.77 g/mol
Exact Mass665.31
IUPAC Name4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C37H40FN7O4/c1-23-18-42(28-21-49-22-28)11-12-43(23)27-6-7-35(39-17-27)40-32-13-24(19-41(2)37(32)48)29-14-25(38)15-34(31(29)20-46)45-10-8-33-30(36(45)47)16-26-5-3-4-9-44(26)33/h6-7,13-17,19-20,23,28H,3-5,8-12,18,21-22H2,1-2H3,(H,39,40)/t23-/m0/s1
InChIKeyRCSKFFINSAMUTR-QHCPKHFHSA-N
XLogP4.39
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde?
The IUPAC name of 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde (CID 162416918) is 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde.
What is the SMILES notation for 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde?
The canonical SMILES for 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde?
The InChIKey is RCSKFFINSAMUTR-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H40FN7O4/c1-23-18-42(28-21-49-22-28)11-12-43(23)27-6-7-35(39-17-27)40-32-13-24(19-41(2)37(32)48)29-14-25(38)15-34(31(29)20-46)45-10-8-33-30(36(45)47)16-26-5-3-4-9-44(26)33/h6-7,13-17,19-20,23,28H,3-5,8-12,18,21-22H2,1-2H3,(H,39,40)/t23-/m0/s1.
What are the key properties of 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde?
4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde has a molecular weight of 665.77 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)benzaldehyde is sourced from PubChem (CID 162416918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).