1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

C27H25FN6 — CID 137033174

About 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 137033174) has the molecular formula C27H25FN6 and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• PubChem CID: 137033174
• Molecular Formula: C27H25FN6
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.21
• IUPAC Name: 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• SMILES: C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN(C)C)c4)nc23)c1)c1ccccc1F
• InChI: InChI=1S/C27H25FN6/c1-4-20(21-7-5-6-8-22(21)28)18-12-25(30-15-18)27-26-24(32-33-27)10-9-23(31-26)19-11-17(13-29-14-19)16-34(2)3/h4-15,30H,16H2,1-3H3,(H,32,33)/b20-4+
• InChIKey: XFHDJZDAAMPQDW-LRNAUUFOSA-N
• XLogP: 5.67
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 137033174) is 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN(C)C)c4)nc23)c1)c1ccccc1F.

What is the InChIKey of 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The InChIKey is XFHDJZDAAMPQDW-LRNAUUFOSA-N. The full InChI is InChI=1S/C27H25FN6/c1-4-20(21-7-5-6-8-22(21)28)18-12-25(30-15-18)27-26-24(32-33-27)10-9-23(31-26)19-11-17(13-29-14-19)16-34(2)3/h4-15,30H,16H2,1-3H3,(H,32,33)/b20-4+.

What are the key properties of 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 452.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[4-[(E)-1-(2-fluorophenyl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 137033174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).