1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione

C26H25FN8O2 — CID 71157555

IUPAC1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione
SMILESC=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(c4nccn4-c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H25FN8O2/c1-29-9-14-35(28)25-22-21(20(27)16-32-25)19(15-31-22)23(36)26(37)33-11-7-17(8-12-33)24-30-10-13-34(24)18-5-3-2-4-6-18/h2-6,9-10,13-17,31H,1,7-8,11-12,28H2/b14-9-
InChIKeyYSAOFNVCDUYBRT-ZROIWOOFSA-N
MW500.54 g/mol
LogP3.33
Rot. Bonds7

About 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione (PubChem CID 71157555) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione
PubChem CID71157555
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione
SMILESC=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(c4nccn4-c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H25FN8O2/c1-29-9-14-35(28)25-22-21(20(27)16-32-25)19(15-31-22)23(36)26(37)33-11-7-17(8-12-33)24-30-10-13-34(24)18-5-3-2-4-6-18/h2-6,9-10,13-17,31H,1,7-8,11-12,28H2/b14-9-
InChIKeyYSAOFNVCDUYBRT-ZROIWOOFSA-N
XLogP3.33
TPSA125.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione (CID 71157555) is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(c4nccn4-c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?
The InChIKey is YSAOFNVCDUYBRT-ZROIWOOFSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-29-9-14-35(28)25-22-21(20(27)16-32-25)19(15-31-22)23(36)26(37)33-11-7-17(8-12-33)24-30-10-13-34(24)18-5-3-2-4-6-18/h2-6,9-10,13-17,31H,1,7-8,11-12,28H2/b14-9-.
What are the key properties of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?
1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione has a molecular weight of 500.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 71157555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).