5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide

C24H28FN7OS — CID 126534074

IUPAC5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
SMILESCn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1ccc(C(N)=O)nc1
InChIInChI=1S/C24H28FN7OS/c1-30-23(16-3-8-20(22(26)33)27-13-16)28-29-24(30)34-12-2-10-31-14-17-9-11-32(21(17)15-31)19-6-4-18(25)5-7-19/h3-8,13,17,21H,2,9-12,14-15H2,1H3,(H2,26,33)
InChIKeyBHNXJQYCDCKDKH-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.81
Rot. Bonds8

About 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide

5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide (PubChem CID 126534074) has the molecular formula C24H28FN7OS and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
PubChem CID126534074
Molecular FormulaC24H28FN7OS
Molecular Weight481.60 g/mol
Exact Mass481.21
IUPAC Name5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
SMILESCn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1ccc(C(N)=O)nc1
InChIInChI=1S/C24H28FN7OS/c1-30-23(16-3-8-20(22(26)33)27-13-16)28-29-24(30)34-12-2-10-31-14-17-9-11-32(21(17)15-31)19-6-4-18(25)5-7-19/h3-8,13,17,21H,2,9-12,14-15H2,1H3,(H2,26,33)
InChIKeyBHNXJQYCDCKDKH-UHFFFAOYSA-N
XLogP2.81
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 121304538
CID 121304538
CID 121304654
CID 121304654
5-[3-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535470
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 2545997
1-(4-Fluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533461
1-(2,6-Difluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533957
CID 126534041
CID 126534041
1-(3-Fluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126534086
CID 126534466
CID 126534466
1-(2,4-Difluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126534986
1-(2-Fluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535410

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide (CID 126534074) is 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide is Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1ccc(C(N)=O)nc1.
What is the InChIKey of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The InChIKey is BHNXJQYCDCKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7OS/c1-30-23(16-3-8-20(22(26)33)27-13-16)28-29-24(30)34-12-2-10-31-14-17-9-11-32(21(17)15-31)19-6-4-18(25)5-7-19/h3-8,13,17,21H,2,9-12,14-15H2,1H3,(H2,26,33).
What are the key properties of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126534074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).