N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide

C31H28ClF3N6O3S — CID 142456182

IUPACN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(C2CC(F)(F)C2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1
InChIInChI=1S/C31H28ClF3N6O3S/c1-39-17-28(37-18-39)45(43,44)41(25-14-31(34,35)15-25)24-5-2-20-10-27-19(16-38-40(27)23-6-3-22(33)4-7-23)12-30(20,13-24)29(42)26-11-21(32)8-9-36-26/h3-4,6-11,16-18,24-25H,2,5,12-15H2,1H3/t24-,30-/m0/s1
InChIKeyWFKQBOWHUCPMBO-NGQVCNFZSA-N
MW657.12 g/mol
LogP5.64
Rot. Bonds7

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

N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide (PubChem CID 142456182) has the molecular formula C31H28ClF3N6O3S and a molecular weight of 657.12 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide
PubChem CID142456182
Molecular FormulaC31H28ClF3N6O3S
Molecular Weight657.12 g/mol
Exact Mass656.16
IUPAC NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(C2CC(F)(F)C2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1
InChIInChI=1S/C31H28ClF3N6O3S/c1-39-17-28(37-18-39)45(43,44)41(25-14-31(34,35)15-25)24-5-2-20-10-27-19(16-38-40(27)23-6-3-22(33)4-7-23)12-30(20,13-24)29(42)26-11-21(32)8-9-36-26/h3-4,6-11,16-18,24-25H,2,5,12-15H2,1H3/t24-,30-/m0/s1
InChIKeyWFKQBOWHUCPMBO-NGQVCNFZSA-N
XLogP5.64
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide (CID 142456182) is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(C2CC(F)(F)C2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1.
What is the InChIKey of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is WFKQBOWHUCPMBO-NGQVCNFZSA-N. The full InChI is InChI=1S/C31H28ClF3N6O3S/c1-39-17-28(37-18-39)45(43,44)41(25-14-31(34,35)15-25)24-5-2-20-10-27-19(16-38-40(27)23-6-3-22(33)4-7-23)12-30(20,13-24)29(42)26-11-21(32)8-9-36-26/h3-4,6-11,16-18,24-25H,2,5,12-15H2,1H3/t24-,30-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 657.12 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 142456182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).