3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

C25H24F4N8O4S — CID 126720593

IUPAC3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)cnc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(S(N)(=O)=O)cc2F)C3)n1
InChIInChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-15-6-18(25(27,28)29)8-31-22(15)4-5-23(38)35-9-16-11-36(12-17(16)10-35)24(39)20-3-2-19(7-21(20)26)42(30,40)41/h2-3,6-8H,4-5,9-13H2,1H3,(H2,30,40,41)
InChIKeyTXNWJJSZEDRKCK-UHFFFAOYSA-N
MW608.58 g/mol
LogP1.46
Rot. Bonds7

About 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (PubChem CID 126720593) has the molecular formula C25H24F4N8O4S and a molecular weight of 608.58 g/mol. Its IUPAC name is 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
PubChem CID126720593
Molecular FormulaC25H24F4N8O4S
Molecular Weight608.58 g/mol
Exact Mass608.16
IUPAC Name3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)cnc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(S(N)(=O)=O)cc2F)C3)n1
InChIInChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-15-6-18(25(27,28)29)8-31-22(15)4-5-23(38)35-9-16-11-36(12-17(16)10-35)24(39)20-3-2-19(7-21(20)26)42(30,40)41/h2-3,6-8H,4-5,9-13H2,1H3,(H2,30,40,41)
InChIKeyTXNWJJSZEDRKCK-UHFFFAOYSA-N
XLogP1.46
TPSA157.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.58
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (CID 126720593) is 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is Cc1nnn(Cc2cc(C(F)(F)F)cnc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(S(N)(=O)=O)cc2F)C3)n1.
What is the InChIKey of 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?
The InChIKey is TXNWJJSZEDRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-15-6-18(25(27,28)29)8-31-22(15)4-5-23(38)35-9-16-11-36(12-17(16)10-35)24(39)20-3-2-19(7-21(20)26)42(30,40)41/h2-3,6-8H,4-5,9-13H2,1H3,(H2,30,40,41).
What are the key properties of 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?
3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide has a molecular weight of 608.58 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[3-[3-[(5-methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 126720593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).