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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide

C28H24F6N6O3S2 — CID 142455604

IUPACN-[(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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CC(F)F)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
InChIInChI=1S/C28H24F6N6O3S2/c1-38-14-24(36-15-38)45(42,43)39(13-23(30)31)20-5-2-17-8-21-16(11-37-40(21)19-6-3-18(29)4-7-19)9-27(17,10-20)25(41)26-35-12-22(44-26)28(32,33)34/h3-4,6-8,11-12,14-15,20,23H,2,5,9-10,13H2,1H3/t20-,27-/m0/s1
InChIKeyXOSVKBXNADWZLJ-DCFHFQCYSA-N
MW670.66 g/mol
LogP5.54
Rot. Bonds8

About 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide

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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 142455604) has the molecular formula C28H24F6N6O3S2 and a molecular weight of 670.66 g/mol. Its IUPAC name is 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide
PubChem CID142455604
Molecular FormulaC28H24F6N6O3S2
Molecular Weight670.66 g/mol
Exact Mass670.13
IUPAC NameN-[(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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CC(F)F)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
InChIInChI=1S/C28H24F6N6O3S2/c1-38-14-24(36-15-38)45(42,43)39(13-23(30)31)20-5-2-17-8-21-16(11-37-40(21)19-6-3-18(29)4-7-19)9-27(17,10-20)25(41)26-35-12-22(44-26)28(32,33)34/h3-4,6-8,11-12,14-15,20,23H,2,5,9-10,13H2,1H3/t20-,27-/m0/s1
InChIKeyXOSVKBXNADWZLJ-DCFHFQCYSA-N
XLogP5.54
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide (CID 142455604) is 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CC(F)F)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1.
What is the InChIKey of 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is XOSVKBXNADWZLJ-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H24F6N6O3S2/c1-38-14-24(36-15-38)45(42,43)39(13-23(30)31)20-5-2-17-8-21-16(11-37-40(21)19-6-3-18(29)4-7-19)9-27(17,10-20)25(41)26-35-12-22(44-26)28(32,33)34/h3-4,6-8,11-12,14-15,20,23H,2,5,9-10,13H2,1H3/t20-,27-/m0/s1.
What are the key properties of 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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
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-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 670.66 g/mol, XLogP of 5.54, 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-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 142455604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).