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

C25H24FN7O3S2 — CID 142455360

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide
SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1)S(=O)(=O)c1cnn(C)n1
InChIInChI=1S/C25H24FN7O3S2/c1-31(38(35,36)22-15-28-32(2)30-22)20-6-3-17-11-21-16(14-29-33(21)19-7-4-18(26)5-8-19)12-25(17,13-20)23(34)24-27-9-10-37-24/h4-5,7-11,14-15,20H,3,6,12-13H2,1-2H3/t20-,25-/m0/s1
InChIKeyJJNIFKQZIYROPG-CPJSRVTESA-N
MW553.65 g/mol
LogP3.28
Rot. Bonds6

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide (PubChem CID 142455360) has the molecular formula C25H24FN7O3S2 and a molecular weight of 553.65 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide
PubChem CID142455360
Molecular FormulaC25H24FN7O3S2
Molecular Weight553.65 g/mol
Exact Mass553.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide
SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1)S(=O)(=O)c1cnn(C)n1
InChIInChI=1S/C25H24FN7O3S2/c1-31(38(35,36)22-15-28-32(2)30-22)20-6-3-17-11-21-16(14-29-33(21)19-7-4-18(26)5-8-19)12-25(17,13-20)23(34)24-27-9-10-37-24/h4-5,7-11,14-15,20H,3,6,12-13H2,1-2H3/t20-,25-/m0/s1
InChIKeyJJNIFKQZIYROPG-CPJSRVTESA-N
XLogP3.28
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide (CID 142455360) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide is CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1)S(=O)(=O)c1cnn(C)n1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide?
The InChIKey is JJNIFKQZIYROPG-CPJSRVTESA-N. The full InChI is InChI=1S/C25H24FN7O3S2/c1-31(38(35,36)22-15-28-32(2)30-22)20-6-3-17-11-21-16(14-29-33(21)19-7-4-18(26)5-8-19)12-25(17,13-20)23(34)24-27-9-10-37-24/h4-5,7-11,14-15,20H,3,6,12-13H2,1-2H3/t20-,25-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide has a molecular weight of 553.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 142455360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).