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

C30H28ClFN6O3S — CID 142456287

IUPACN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1
InChIInChI=1S/C30H28ClFN6O3S/c1-36-17-28(34-18-36)42(40,41)38(24-8-9-24)25-5-2-20-12-27-19(16-35-37(27)23-6-3-22(32)4-7-23)14-30(20,15-25)29(39)26-13-21(31)10-11-33-26/h3-4,6-7,10-13,16-18,24-25H,2,5,8-9,14-15H2,1H3/t25-,30-/m0/s1
InChIKeyDIKXHYFGOAFVMN-QCDSWUKFSA-N
MW607.11 g/mol
LogP5.01
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-cyclopropyl-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-cyclopropyl-1-methylimidazole-4-sulfonamide (PubChem CID 142456287) has the molecular formula C30H28ClFN6O3S and a molecular weight of 607.11 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-cyclopropyl-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-cyclopropyl-1-methylimidazole-4-sulfonamide
PubChem CID142456287
Molecular FormulaC30H28ClFN6O3S
Molecular Weight607.11 g/mol
Exact Mass606.16
IUPAC NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1
InChIInChI=1S/C30H28ClFN6O3S/c1-36-17-28(34-18-36)42(40,41)38(24-8-9-24)25-5-2-20-12-27-19(16-35-37(27)23-6-3-22(32)4-7-23)14-30(20,15-25)29(39)26-13-21(31)10-11-33-26/h3-4,6-7,10-13,16-18,24-25H,2,5,8-9,14-15H2,1H3/t25-,30-/m0/s1
InChIKeyDIKXHYFGOAFVMN-QCDSWUKFSA-N
XLogP5.01
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 55.01
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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1-methylimidazole-4-sulfonamide (CID 142456287) is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(C2CC2)[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-cyclopropyl-1-methylimidazole-4-sulfonamide?
The InChIKey is DIKXHYFGOAFVMN-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H28ClFN6O3S/c1-36-17-28(34-18-36)42(40,41)38(24-8-9-24)25-5-2-20-12-27-19(16-35-37(27)23-6-3-22(32)4-7-23)14-30(20,15-25)29(39)26-13-21(31)10-11-33-26/h3-4,6-7,10-13,16-18,24-25H,2,5,8-9,14-15H2,1H3/t25-,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-cyclopropyl-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-cyclopropyl-1-methylimidazole-4-sulfonamide has a molecular weight of 607.11 g/mol, XLogP of 5.01, 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-cyclopropyl-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 142456287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).