N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine

C28H23FN8 — CID 145037721

About N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine

N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine (PubChem CID 145037721) has the molecular formula C28H23FN8 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine
• PubChem CID: 145037721
• Molecular Formula: C28H23FN8
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine
• SMILES: C=C(CC)Nc1cncc(C2=NCC=c3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3=C2)c1
• InChI: InChI=1S/C28H23FN8/c1-3-16(2)33-20-10-18(12-30-13-20)24-11-21-23(7-8-32-24)36-37-27(21)28-34-25-15-31-14-22(26(25)35-28)17-5-4-6-19(29)9-17/h4-7,9-15,33,36H,2-3,8H2,1H3,(H,34,35)
• InChIKey: XLQATKHGUOTMQI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 107.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine?

The IUPAC name of N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine (CID 145037721) is N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine?

The canonical SMILES for N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine is C=C(CC)Nc1cncc(C2=NCC=c3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3=C2)c1.

What is the InChIKey of N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine?

The InChIKey is XLQATKHGUOTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8/c1-3-16(2)33-20-10-18(12-30-13-20)24-11-21-23(7-8-32-24)36-37-27(21)28-34-25-15-31-14-22(26(25)35-28)17-5-4-6-19(29)9-17/h4-7,9-15,33,36H,2-3,8H2,1H3,(H,34,35).

What are the key properties of N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine?

N-but-1-en-2-yl-5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine has a molecular weight of 490.55 g/mol, XLogP of 3.95, 6 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-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,7-dihydropyrazolo[3,4-d]azepin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145037721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).