N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C29H22BrFN6O3S2 — CID 4556594

About N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 4556594) has the molecular formula C29H22BrFN6O3S2 and a molecular weight of 665.57 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 4556594
• Molecular Formula: C29H22BrFN6O3S2
• Molecular Weight: 665.57 g/mol
• Exact Mass: 664.04
• IUPAC Name: N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1-c1ccc(Br)cc1)c1ccco1
• InChI: InChI=1S/C29H22BrFN6O3S2/c30-19-7-11-21(12-8-19)36-26(16-32-28(39)24-3-1-13-40-24)33-34-29(36)42-17-27(38)37-23(18-5-9-20(31)10-6-18)15-22(35-37)25-4-2-14-41-25/h1-14,23H,15-17H2,(H,32,39)
• InChIKey: VBSZXORHLHKDIO-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 4556594) is N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1-c1ccc(Br)cc1)c1ccco1.

What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is VBSZXORHLHKDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrFN6O3S2/c30-19-7-11-21(12-8-19)36-26(16-32-28(39)24-3-1-13-40-24)33-34-29(36)42-17-27(38)37-23(18-5-9-20(31)10-6-18)15-22(35-37)25-4-2-14-41-25/h1-14,23H,15-17H2,(H,32,39).

What are the key properties of N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 665.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 4556594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).