N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine

About N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine

N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine (PubChem CID 145246889) has the molecular formula C28H26FN5 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound Name	N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
PubChem CID	145246889
Molecular Formula	C28H26FN5
Molecular Weight	451.55 g/mol
Exact Mass	451.22
IUPAC Name	N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
SMILES	C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]c3cnc(C(=C/C)/N=C/C=C)cc23)[nH]c1C
InChI	InChI=1S/C28H26FN5/c1-6-9-21(19-11-17(4)12-20(29)13-19)22-14-26(32-18(22)5)28-23-15-25(24(8-3)30-10-7-2)31-16-27(23)33-34-28/h6-16,32H,1-2H2,3-5H3,(H,33,34)/b21-9-,24-8-,30-10+
InChIKey	IGGXFSRZWQYRGJ-PDACLHIYSA-N
XLogP	6.94
TPSA	69.72 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The IUPAC name of N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine (CID 145246889) is N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine.

What is the SMILES notation for N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The canonical SMILES for N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine is C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]c3cnc(C(=C/C)/N=C/C=C)cc23)[nH]c1C.

What is the InChIKey of N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The InChIKey is IGGXFSRZWQYRGJ-PDACLHIYSA-N. The full InChI is InChI=1S/C28H26FN5/c1-6-9-21(19-11-17(4)12-20(29)13-19)22-14-26(32-18(22)5)28-23-15-25(24(8-3)30-10-7-2)31-16-27(23)33-34-28/h6-16,32H,1-2H2,3-5H3,(H,33,34)/b21-9-,24-8-,30-10+.

What are the key properties of N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine has a molecular weight of 451.55 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 145246889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).