N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane

C29H30FN7S — CID 145253078

About N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane

N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane (PubChem CID 145253078) has the molecular formula C29H30FN7S and a molecular weight of 527.67 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
• PubChem CID: 145253078
• Molecular Formula: C29H30FN7S
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
• SMILES: C=C/C=C(/c1ccc(F)s1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC)c4)nc23)[nH]c1C.CC
• InChI: InChI=1S/C27H24FN7S.C2H6/c1-5-7-19(22-10-11-23(28)36-22)24-16(4)31-27(33-24)26-25-21(34-35-26)9-8-20(32-25)17-12-18(14-29-13-17)30-15(3)6-2;1-2/h5,7-14,30H,1,3,6H2,2,4H3,(H,31,33)(H,34,35);1-2H3/b19-7-
• InChIKey: LCVJCZBNNUHWFW-LICXOGMASA-N
• XLogP: 7.90
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

The IUPAC name of N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane (CID 145253078) is N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane.

What is the SMILES notation for N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

The canonical SMILES for N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane is C=C/C=C(/c1ccc(F)s1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC)c4)nc23)[nH]c1C.CC.

What is the InChIKey of N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

The InChIKey is LCVJCZBNNUHWFW-LICXOGMASA-N. The full InChI is InChI=1S/C27H24FN7S.C2H6/c1-5-7-19(22-10-11-23(28)36-22)24-16(4)31-27(33-24)26-25-21(34-35-26)9-8-20(32-25)17-12-18(14-29-13-17)30-15(3)6-2;1-2/h5,7-14,30H,1,3,6H2,2,4H3,(H,31,33)(H,34,35);1-2H3/b19-7-;.

What are the key properties of N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane has a molecular weight of 527.67 g/mol, XLogP of 7.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane is sourced from PubChem (CID 145253078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).