N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide

C34H32F2N4O3S — CID 142455676

IUPACN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C34H32F2N4O3S/c1-2-39(44(42,43)30-14-9-27(36)10-15-30)29-11-6-25-17-32-24(21-38-40(32)28-12-7-26(35)8-13-28)18-34(25,19-29)33(41)31-16-5-23(20-37-31)22-3-4-22/h5,7-10,12-17,20-22,29H,2-4,6,11,18-19H2,1H3/t29-,34-/m0/s1
InChIKeyPRBPSHGTXNHOLS-DODOAAEWSA-N
MW614.72 g/mol
LogP6.49
Rot. Bonds8

About N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide

N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 142455676) has the molecular formula C34H32F2N4O3S and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID142455676
Molecular FormulaC34H32F2N4O3S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC NameN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C34H32F2N4O3S/c1-2-39(44(42,43)30-14-9-27(36)10-15-30)29-11-6-25-17-32-24(21-38-40(32)28-12-7-26(35)8-13-28)18-34(25,19-29)33(41)31-16-5-23(20-37-31)22-3-4-22/h5,7-10,12-17,20-22,29H,2-4,6,11,18-19H2,1H3/t29-,34-/m0/s1
InChIKeyPRBPSHGTXNHOLS-DODOAAEWSA-N
XLogP6.49
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide (CID 142455676) is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is PRBPSHGTXNHOLS-DODOAAEWSA-N. The full InChI is InChI=1S/C34H32F2N4O3S/c1-2-39(44(42,43)30-14-9-27(36)10-15-30)29-11-6-25-17-32-24(21-38-40(32)28-12-7-26(35)8-13-28)18-34(25,19-29)33(41)31-16-5-23(20-37-31)22-3-4-22/h5,7-10,12-17,20-22,29H,2-4,6,11,18-19H2,1H3/t29-,34-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide?
N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 614.72 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 142455676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).