3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide

C29H24F3N5OS — CID 175130240

About 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide

3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 175130240) has the molecular formula C29H24F3N5OS and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 175130240
• Molecular Formula: C29H24F3N5OS
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)Nc1ccc(Cn2cccc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H24F3N5OS/c30-29(31,32)25-17-22(7-6-20(25)19-37-14-3-4-15-37)34-28(38)12-16-39-23-9-10-24-26(35-36-27(24)18-23)11-8-21-5-1-2-13-33-21/h1-11,13-15,17-18H,12,16,19H2,(H,34,38)(H,35,36)
• InChIKey: ZTJVLINCLXPQJV-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide (CID 175130240) is 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide is O=C(CCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)Nc1ccc(Cn2cccc2)c(C(F)(F)F)c1.

What is the InChIKey of 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is ZTJVLINCLXPQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5OS/c30-29(31,32)25-17-22(7-6-20(25)19-37-14-3-4-15-37)34-28(38)12-16-39-23-9-10-24-26(35-36-27(24)18-23)11-8-21-5-1-2-13-33-21/h1-11,13-15,17-18H,12,16,19H2,(H,34,38)(H,35,36).

What are the key properties of 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide?

3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 547.61 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-[4-(pyrrol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 175130240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).