N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide

C28H26F3N7O3S — CID 142455432

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCF)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(F)ccn3)C2)n1
InChIInChI=1S/C28H26F3N7O3S/c1-36-17-33-27(35-36)42(40,41)37(11-9-29)23-5-2-19-12-25-18(16-34-38(25)22-6-3-20(30)4-7-22)14-28(19,15-23)26(39)24-13-21(31)8-10-32-24/h3-4,6-8,10,12-13,16-17,23H,2,5,9,11,14-15H2,1H3/t23-,28-/m0/s1
InChIKeySQBXABQVCAJSFJ-FIPFOOKPSA-N
MW597.62 g/mol
LogP3.70
Rot. Bonds8

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide (PubChem CID 142455432) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide
PubChem CID142455432
Molecular FormulaC28H26F3N7O3S
Molecular Weight597.62 g/mol
Exact Mass597.18
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCF)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(F)ccn3)C2)n1
InChIInChI=1S/C28H26F3N7O3S/c1-36-17-33-27(35-36)42(40,41)37(11-9-29)23-5-2-19-12-25-18(16-34-38(25)22-6-3-20(30)4-7-22)14-28(19,15-23)26(39)24-13-21(31)8-10-32-24/h3-4,6-8,10,12-13,16-17,23H,2,5,9,11,14-15H2,1H3/t23-,28-/m0/s1
InChIKeySQBXABQVCAJSFJ-FIPFOOKPSA-N
XLogP3.70
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide (CID 142455432) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide is Cn1cnc(S(=O)(=O)N(CCF)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(F)ccn3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is SQBXABQVCAJSFJ-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c1-36-17-33-27(35-36)42(40,41)37(11-9-29)23-5-2-19-12-25-18(16-34-38(25)22-6-3-20(30)4-7-22)14-28(19,15-23)26(39)24-13-21(31)8-10-32-24/h3-4,6-8,10,12-13,16-17,23H,2,5,9,11,14-15H2,1H3/t23-,28-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 597.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 142455432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).