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

C29H27F3N6O3S — CID 142455359

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CCF)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(F)ccn3)C2)n1
InChIInChI=1S/C29H27F3N6O3S/c1-36-12-9-27(35-36)42(40,41)37(13-10-30)24-5-2-20-14-26-19(18-34-38(26)23-6-3-21(31)4-7-23)16-29(20,17-24)28(39)25-15-22(32)8-11-33-25/h3-4,6-9,11-12,14-15,18,24H,2,5,10,13,16-17H2,1H3/t24-,29-/m0/s1
InChIKeyPYMSXABEZXZIJX-OUTSHDOLSA-N
MW596.64 g/mol
LogP4.30
Rot. Bonds8

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide (PubChem CID 142455359) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide
PubChem CID142455359
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CCF)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(F)ccn3)C2)n1
InChIInChI=1S/C29H27F3N6O3S/c1-36-12-9-27(35-36)42(40,41)37(13-10-30)24-5-2-20-14-26-19(18-34-38(26)23-6-3-21(31)4-7-23)16-29(20,17-24)28(39)25-15-22(32)8-11-33-25/h3-4,6-9,11-12,14-15,18,24H,2,5,10,13,16-17H2,1H3/t24-,29-/m0/s1
InChIKeyPYMSXABEZXZIJX-OUTSHDOLSA-N
XLogP4.30
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide (CID 142455359) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(CCF)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(F)ccn3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide?
The InChIKey is PYMSXABEZXZIJX-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-36-12-9-27(35-36)42(40,41)37(13-10-30)24-5-2-20-14-26-19(18-34-38(26)23-6-3-21(31)4-7-23)16-29(20,17-24)28(39)25-15-22(32)8-11-33-25/h3-4,6-9,11-12,14-15,18,24H,2,5,10,13,16-17H2,1H3/t24-,29-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide has a molecular weight of 596.64 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(2-fluoroethyl)-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142455359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).