5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile

C26H26FN9O3 — CID 71157511

IUPAC5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile
SMILESC=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4ncccc4C(=O)CCCC#N)CC3)c[nH]c12
InChIInChI=1S/C26H26FN9O3/c1-30-9-10-36(29)25-22-21(19(27)16-33-25)18(15-32-22)23(38)26(39)35-13-11-34(12-14-35)24-17(5-4-8-31-24)20(37)6-2-3-7-28/h4-5,8-10,15-16,32H,1-3,6,11-14,29H2/b10-9-
InChIKeyYOCXZVYDZPXXSZ-KTKRTIGZSA-N
MW531.55 g/mol
LogP2.36
Rot. Bonds10

About 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile

5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile (PubChem CID 71157511) has the molecular formula C26H26FN9O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile.

Molecular Properties

Compound Name5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile
PubChem CID71157511
Molecular FormulaC26H26FN9O3
Molecular Weight531.55 g/mol
Exact Mass531.21
IUPAC Name5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile
SMILESC=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4ncccc4C(=O)CCCC#N)CC3)c[nH]c12
InChIInChI=1S/C26H26FN9O3/c1-30-9-10-36(29)25-22-21(19(27)16-33-25)18(15-32-22)23(38)26(39)35-13-11-34(12-14-35)24-17(5-4-8-31-24)20(37)6-2-3-7-28/h4-5,8-10,15-16,32H,1-3,6,11-14,29H2/b10-9-
InChIKeyYOCXZVYDZPXXSZ-KTKRTIGZSA-N
XLogP2.36
TPSA164.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile?
The IUPAC name of 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile (CID 71157511) is 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile.
What is the SMILES notation for 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile?
The canonical SMILES for 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4ncccc4C(=O)CCCC#N)CC3)c[nH]c12.
What is the InChIKey of 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile?
The InChIKey is YOCXZVYDZPXXSZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H26FN9O3/c1-30-9-10-36(29)25-22-21(19(27)16-33-25)18(15-32-22)23(38)26(39)35-13-11-34(12-14-35)24-17(5-4-8-31-24)20(37)6-2-3-7-28/h4-5,8-10,15-16,32H,1-3,6,11-14,29H2/b10-9-.
What are the key properties of 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile?
5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile has a molecular weight of 531.55 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-pyridinyl]-5-oxopentanenitrile is sourced from PubChem (CID 71157511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).