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

C28H25F4N7O3S2 — CID 142455473

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide
SMILESCn1ncc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nc(C(F)(F)F)cs3)C2)n1
InChIInChI=1S/C28H25F4N7O3S2/c1-37-33-14-24(36-37)44(41,42)39(20-8-9-20)21-5-2-17-10-22-16(13-34-38(22)19-6-3-18(29)4-7-19)11-27(17,12-21)25(40)26-35-23(15-43-26)28(30,31)32/h3-4,6-7,10,13-15,20-21H,2,5,8-9,11-12H2,1H3/t21-,27-/m0/s1
InChIKeyIINCPURNPPEZPD-IDISGSTGSA-N
MW647.68 g/mol
LogP4.83
Rot. Bonds7

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide (PubChem CID 142455473) has the molecular formula C28H25F4N7O3S2 and a molecular weight of 647.68 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide
PubChem CID142455473
Molecular FormulaC28H25F4N7O3S2
Molecular Weight647.68 g/mol
Exact Mass647.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide
SMILESCn1ncc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nc(C(F)(F)F)cs3)C2)n1
InChIInChI=1S/C28H25F4N7O3S2/c1-37-33-14-24(36-37)44(41,42)39(20-8-9-20)21-5-2-17-10-22-16(13-34-38(22)19-6-3-18(29)4-7-19)11-27(17,12-21)25(40)26-35-23(15-43-26)28(30,31)32/h3-4,6-7,10,13-15,20-21H,2,5,8-9,11-12H2,1H3/t21-,27-/m0/s1
InChIKeyIINCPURNPPEZPD-IDISGSTGSA-N
XLogP4.83
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548212
(R)-(1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-4-yl)methanone
CID 72550951
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 73051786
(R)-(1-(4-fluorophenyl)-6-((3-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 86710000
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
CID 89954179
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954841
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954366
[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 72547742
[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548923
(R)-(1-(4-fluorophenyl)-6-((4-fluorophenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72550068
(R)-(1-(4-fluorophenyl)-6-((5-fluoropyridin-3-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72550507
(R)-(1-(4-fluorophenyl)-6-((4-(pyrrolidin-1-yl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72550508

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide (CID 142455473) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide is Cn1ncc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nc(C(F)(F)F)cs3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide?
The InChIKey is IINCPURNPPEZPD-IDISGSTGSA-N. The full InChI is InChI=1S/C28H25F4N7O3S2/c1-37-33-14-24(36-37)44(41,42)39(20-8-9-20)21-5-2-17-10-22-16(13-34-38(22)19-6-3-18(29)4-7-19)11-27(17,12-21)25(40)26-35-23(15-43-26)28(30,31)32/h3-4,6-7,10,13-15,20-21H,2,5,8-9,11-12H2,1H3/t21-,27-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide has a molecular weight of 647.68 g/mol, XLogP of 4.83, 7 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-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide is sourced from PubChem (CID 142455473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).