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

C28H27ClFN7O3S — CID 142456124

IUPACN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1ncn(C)n1
InChIInChI=1S/C28H27ClFN7O3S/c1-3-36(41(39,40)27-32-17-35(2)34-27)23-7-4-19-12-25-18(16-33-37(25)22-8-5-21(30)6-9-22)14-28(19,15-23)26(38)24-13-20(29)10-11-31-24/h5-6,8-13,16-17,23H,3-4,7,14-15H2,1-2H3/t23-,28-/m0/s1
InChIKeyALDPKMZYDHNJOQ-FIPFOOKPSA-N
MW596.09 g/mol
LogP4.26
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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide

N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide (PubChem CID 142456124) has the molecular formula C28H27ClFN7O3S and a molecular weight of 596.09 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-ethyl-1-methyl-1,2,4-triazole-3-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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide
PubChem CID142456124
Molecular FormulaC28H27ClFN7O3S
Molecular Weight596.09 g/mol
Exact Mass595.16
IUPAC NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1ncn(C)n1
InChIInChI=1S/C28H27ClFN7O3S/c1-3-36(41(39,40)27-32-17-35(2)34-27)23-7-4-19-12-25-18(16-33-37(25)22-8-5-21(30)6-9-22)14-28(19,15-23)26(38)24-13-20(29)10-11-31-24/h5-6,8-13,16-17,23H,3-4,7,14-15H2,1-2H3/t23-,28-/m0/s1
InChIKeyALDPKMZYDHNJOQ-FIPFOOKPSA-N
XLogP4.26
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.09
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-ethyl-1-methyl-1,2,4-triazole-3-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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide (CID 142456124) is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methyl-1,2,4-triazole-3-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-ethyl-1-methyl-1,2,4-triazole-3-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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1ncn(C)n1.
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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is ALDPKMZYDHNJOQ-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H27ClFN7O3S/c1-3-36(41(39,40)27-32-17-35(2)34-27)23-7-4-19-12-25-18(16-33-37(25)22-8-5-21(30)6-9-22)14-28(19,15-23)26(38)24-13-20(29)10-11-31-24/h5-6,8-13,16-17,23H,3-4,7,14-15H2,1-2H3/t23-,28-/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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide?
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 596.09 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-ethyl-1-methyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 142456124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).