N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide

C27H24F5N7O2S2 — CID 142455667

IUPACN-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide
SMILESCn1cnc(S(=O)N(CCF)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C27H24F5N7O2S2/c1-37-15-34-25(36-37)43(41)38(9-8-28)20-5-2-17-10-21-16(13-35-39(21)19-6-3-18(29)4-7-19)11-26(17,12-20)23(40)24-33-14-22(42-24)27(30,31)32/h3-4,6-7,10,13-15,20H,2,5,8-9,11-12H2,1H3
InChIKeyMMFJRIMOOTYAGA-UHFFFAOYSA-N
MW637.66 g/mol
LogP4.97
Rot. Bonds8

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

N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide (PubChem CID 142455667) has the molecular formula C27H24F5N7O2S2 and a molecular weight of 637.66 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide
PubChem CID142455667
Molecular FormulaC27H24F5N7O2S2
Molecular Weight637.66 g/mol
Exact Mass637.14
IUPAC NameN-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide
SMILESCn1cnc(S(=O)N(CCF)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C27H24F5N7O2S2/c1-37-15-34-25(36-37)43(41)38(9-8-28)20-5-2-17-10-21-16(13-35-39(21)19-6-3-18(29)4-7-19)11-26(17,12-20)23(40)24-33-14-22(42-24)27(30,31)32/h3-4,6-7,10,13-15,20H,2,5,8-9,11-12H2,1H3
InChIKeyMMFJRIMOOTYAGA-UHFFFAOYSA-N
XLogP4.97
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.66
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 159623966
N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide
CID 142455990
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide
CID 142455658
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 142456298
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide
CID 142455860
[(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 159240136
[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 148762070
[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 159240137
N-[(4aS,6S)-4a-(5-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methylpyrazole-4-sulfonamide
CID 142455500
N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide
CID 142456074
[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone
CID 158245755
1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide
CID 142455567

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide?
The IUPAC name of N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide (CID 142455667) is N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide.
What is the SMILES notation for N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide?
The canonical SMILES for N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide is Cn1cnc(S(=O)N(CCF)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ncc(C(F)(F)F)s3)C2)n1.
What is the InChIKey of N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide?
The InChIKey is MMFJRIMOOTYAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N7O2S2/c1-37-15-34-25(36-37)43(41)38(9-8-28)20-5-2-17-10-21-16(13-35-39(21)19-6-3-18(29)4-7-19)11-26(17,12-20)23(40)24-33-14-22(42-24)27(30,31)32/h3-4,6-7,10,13-15,20H,2,5,8-9,11-12H2,1H3.
What are the key properties of N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide?
N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide has a molecular weight of 637.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide is sourced from PubChem (CID 142455667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).