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

C30H31F4N7O5S2 — CID 142455658

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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide
SMILESCOCC(COC)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1ncn(C)n1
InChIInChI=1S/C30H31F4N7O5S2/c1-39-17-36-28(38-39)48(43,44)41(23(15-45-2)16-46-3)22-7-4-19-10-24-18(13-37-40(24)21-8-5-20(31)6-9-21)11-29(19,12-22)26(42)27-35-14-25(47-27)30(32,33)34/h5-6,8-10,13-14,17,22-23H,4,7,11-12,15-16H2,1-3H3/t22-,29-/m0/s1
InChIKeyUCTCHFVJZVMEJL-ZTOMLWHTSA-N
MW709.75 g/mol
LogP4.33
Rot. Bonds11

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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide (PubChem CID 142455658) has the molecular formula C30H31F4N7O5S2 and a molecular weight of 709.75 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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide
PubChem CID142455658
Molecular FormulaC30H31F4N7O5S2
Molecular Weight709.75 g/mol
Exact Mass709.18
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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide
SMILESCOCC(COC)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1ncn(C)n1
InChIInChI=1S/C30H31F4N7O5S2/c1-39-17-36-28(38-39)48(43,44)41(23(15-45-2)16-46-3)22-7-4-19-10-24-18(13-37-40(24)21-8-5-20(31)6-9-21)11-29(19,12-22)26(42)27-35-14-25(47-27)30(32,33)34/h5-6,8-10,13-14,17,22-23H,4,7,11-12,15-16H2,1-3H3/t22-,29-/m0/s1
InChIKeyUCTCHFVJZVMEJL-ZTOMLWHTSA-N
XLogP4.33
TPSA134.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.75
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide (CID 142455658) 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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide is COCC(COC)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1ncn(C)n1.
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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is UCTCHFVJZVMEJL-ZTOMLWHTSA-N. The full InChI is InChI=1S/C30H31F4N7O5S2/c1-39-17-36-28(38-39)48(43,44)41(23(15-45-2)16-46-3)22-7-4-19-10-24-18(13-37-40(24)21-8-5-20(31)6-9-21)11-29(19,12-22)26(42)27-35-14-25(47-27)30(32,33)34/h5-6,8-10,13-14,17,22-23H,4,7,11-12,15-16H2,1-3H3/t22-,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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 709.75 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 12 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-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 142455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).