4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

C26H28FN5O3 — CID 142720005

IUPAC4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)ccc3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C26H28FN5O3/c1-17-12-31(22-15-35-16-22)7-8-32(17)21-5-6-25(28-11-21)29-24-9-19(13-30(2)26(24)34)23-10-20(27)4-3-18(23)14-33/h3-6,9-11,13-14,17,22H,7-8,12,15-16H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyFPTJMOBFFBBCBR-KRWDZBQOSA-N
MW477.54 g/mol
LogP3.05
Rot. Bonds6

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]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]benzaldehyde (PubChem CID 142720005) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 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]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]benzaldehyde
PubChem CID142720005
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
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]benzaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)ccc3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C26H28FN5O3/c1-17-12-31(22-15-35-16-22)7-8-32(17)21-5-6-25(28-11-21)29-24-9-19(13-30(2)26(24)34)23-10-20(27)4-3-18(23)14-33/h3-6,9-11,13-14,17,22H,7-8,12,15-16H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyFPTJMOBFFBBCBR-KRWDZBQOSA-N
XLogP3.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]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]benzaldehyde (CID 142720005) 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]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]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]benzaldehyde is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)ccc3C=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]benzaldehyde?
The InChIKey is FPTJMOBFFBBCBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-17-12-31(22-15-35-16-22)7-8-32(17)21-5-6-25(28-11-21)29-24-9-19(13-30(2)26(24)34)23-10-20(27)4-3-18(23)14-33/h3-6,9-11,13-14,17,22H,7-8,12,15-16H2,1-2H3,(H,28,29)/t17-/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]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]benzaldehyde has a molecular weight of 477.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]benzaldehyde is sourced from PubChem (CID 142720005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).