1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone

C26H21ClFN7OS — CID 130260789

About 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone

1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone (PubChem CID 130260789) has the molecular formula C26H21ClFN7OS and a molecular weight of 534.02 g/mol. Its IUPAC name is 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone
• PubChem CID: 130260789
• Molecular Formula: C26H21ClFN7OS
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone
• SMILES: CC(=O)c1scc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]2)c1F
• InChI: InChI=1S/C26H21ClFN7OS/c1-14(36)25-24(28)20(12-37-25)22-11-30-26(32-22)19(8-15-2-3-15)21-6-4-16(10-29-21)18-9-17(27)5-7-23(18)35-13-31-33-34-35/h4-7,9-13,15,19H,2-3,8H2,1H3,(H,30,32)
• InChIKey: MSGOXDFRUMRVFR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone (CID 130260789) is 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone is CC(=O)c1scc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]2)c1F.

What is the InChIKey of 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone?

The InChIKey is MSGOXDFRUMRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7OS/c1-14(36)25-24(28)20(12-37-25)22-11-30-26(32-22)19(8-15-2-3-15)21-6-4-16(10-29-21)18-9-17(27)5-7-23(18)35-13-31-33-34-35/h4-7,9-13,15,19H,2-3,8H2,1H3,(H,30,32).

What are the key properties of 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone?

1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone has a molecular weight of 534.02 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophen-2-yl]ethanone is sourced from PubChem (CID 130260789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).