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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide

C30H28F4N6O3S2 — CID 142455732

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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1C
InChIInChI=1S/C30H28F4N6O3S2/c1-17-37-26(16-38(17)2)45(42,43)40(22-9-10-22)23-6-3-19-11-24-18(14-36-39(24)21-7-4-20(31)5-8-21)12-29(19,13-23)27(41)28-35-15-25(44-28)30(32,33)34/h4-5,7-8,11,14-16,22-23H,3,6,9-10,12-13H2,1-2H3/t23-,29-/m0/s1
InChIKeyKYWHHWVCJJKIGE-IADCTJSHSA-N
MW660.72 g/mol
LogP5.74
Rot. Bonds7

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-cyclopropyl-1,2-dimethylimidazole-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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 142455732) has the molecular formula C30H28F4N6O3S2 and a molecular weight of 660.72 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-cyclopropyl-1,2-dimethylimidazole-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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide
PubChem CID142455732
Molecular FormulaC30H28F4N6O3S2
Molecular Weight660.72 g/mol
Exact Mass660.16
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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1C
InChIInChI=1S/C30H28F4N6O3S2/c1-17-37-26(16-38(17)2)45(42,43)40(22-9-10-22)23-6-3-19-11-24-18(14-36-39(24)21-7-4-20(31)5-8-21)12-29(19,13-23)27(41)28-35-15-25(44-28)30(32,33)34/h4-5,7-8,11,14-16,22-23H,3,6,9-10,12-13H2,1-2H3/t23-,29-/m0/s1
InChIKeyKYWHHWVCJJKIGE-IADCTJSHSA-N
XLogP5.74
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 55.74
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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide with MolForge

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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-cyclopropyl-1,2-dimethylimidazole-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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide (CID 142455732) 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-cyclopropyl-1,2-dimethylimidazole-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-cyclopropyl-1,2-dimethylimidazole-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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1C.
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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is KYWHHWVCJJKIGE-IADCTJSHSA-N. The full InChI is InChI=1S/C30H28F4N6O3S2/c1-17-37-26(16-38(17)2)45(42,43)40(22-9-10-22)23-6-3-19-11-24-18(14-36-39(24)21-7-4-20(31)5-8-21)12-29(19,13-23)27(41)28-35-15-25(44-28)30(32,33)34/h4-5,7-8,11,14-16,22-23H,3,6,9-10,12-13H2,1-2H3/t23-,29-/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-cyclopropyl-1,2-dimethylimidazole-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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 660.72 g/mol, XLogP of 5.74, 7 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-cyclopropyl-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 142455732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).