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

C29H27ClFN7O3S — CID 142455436

IUPACN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-2-methyltriazole-4-sulfonamide
SMILESCn1ncc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)n1
InChIInChI=1S/C29H27ClFN7O3S/c1-36-33-17-27(35-36)42(40,41)38(23-8-9-23)24-5-2-19-12-26-18(16-34-37(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(39)25-13-20(30)10-11-32-25/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1
InChIKeyGSWTZVVEJRIWPY-OUTSHDOLSA-N
MW608.10 g/mol
LogP4.40
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-2-methyltriazole-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-2-methyltriazole-4-sulfonamide (PubChem CID 142455436) has the molecular formula C29H27ClFN7O3S and a molecular weight of 608.10 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-2-methyltriazole-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-2-methyltriazole-4-sulfonamide
PubChem CID142455436
Molecular FormulaC29H27ClFN7O3S
Molecular Weight608.10 g/mol
Exact Mass607.16
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-2-methyltriazole-4-sulfonamide
SMILESCn1ncc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)n1
InChIInChI=1S/C29H27ClFN7O3S/c1-36-33-17-27(35-36)42(40,41)38(23-8-9-23)24-5-2-19-12-26-18(16-34-37(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(39)25-13-20(30)10-11-32-25/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1
InChIKeyGSWTZVVEJRIWPY-OUTSHDOLSA-N
XLogP4.40
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.10
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-2-methyltriazole-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-2-methyltriazole-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-2-methyltriazole-4-sulfonamide (CID 142455436) 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-2-methyltriazole-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-2-methyltriazole-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-2-methyltriazole-4-sulfonamide is Cn1ncc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)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-cyclopropyl-2-methyltriazole-4-sulfonamide?
The InChIKey is GSWTZVVEJRIWPY-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H27ClFN7O3S/c1-36-33-17-27(35-36)42(40,41)38(23-8-9-23)24-5-2-19-12-26-18(16-34-37(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(39)25-13-20(30)10-11-32-25/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/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-2-methyltriazole-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-2-methyltriazole-4-sulfonamide has a molecular weight of 608.10 g/mol, XLogP of 4.40, 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-cyclopropyl-2-methyltriazole-4-sulfonamide is sourced from PubChem (CID 142455436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).