N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide

C31H31FN6O2S2 — CID 142455439

IUPACN-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide
SMILESCn1cc(S(=O)N(C2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nc(C4CC4)cs3)C2)cn1
InChIInChI=1S/C31H31FN6O2S2/c1-36-17-26(16-33-36)42(40)38(24-10-11-24)25-7-4-21-12-28-20(15-34-37(28)23-8-5-22(32)6-9-23)13-31(21,14-25)29(39)30-35-27(18-41-30)19-2-3-19/h5-6,8-9,12,15-19,24-25H,2-4,7,10-11,13-14H2,1H3
InChIKeyTWPZYVOFEPQSHG-UHFFFAOYSA-N
MW602.76 g/mol
LogP5.63
Rot. Bonds8

About N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide

N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide (PubChem CID 142455439) has the molecular formula C31H31FN6O2S2 and a molecular weight of 602.76 g/mol. Its IUPAC name is N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide.

Molecular Properties

Compound NameN-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide
PubChem CID142455439
Molecular FormulaC31H31FN6O2S2
Molecular Weight602.76 g/mol
Exact Mass602.19
IUPAC NameN-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide
SMILESCn1cc(S(=O)N(C2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nc(C4CC4)cs3)C2)cn1
InChIInChI=1S/C31H31FN6O2S2/c1-36-17-26(16-33-36)42(40)38(24-10-11-24)25-7-4-21-12-28-20(15-34-37(28)23-8-5-22(32)6-9-23)13-31(21,14-25)29(39)30-35-27(18-41-30)19-2-3-19/h5-6,8-9,12,15-19,24-25H,2-4,7,10-11,13-14H2,1H3
InChIKeyTWPZYVOFEPQSHG-UHFFFAOYSA-N
XLogP5.63
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide with MolForge

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Related Compounds

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548212
(R)-(1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-4-yl)methanone
CID 72550951
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 73051786
(R)-(1-(4-fluorophenyl)-6-((3-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 86710000
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
CID 89954179
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954841
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954366
[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 72547742
(R)-(6-((6-chloropyridin-3-yl)sulfonyl)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72548208
[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548923
[(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548924
(R)-(1-(4-fluorophenyl)-6-((4-fluorophenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72550068

Frequently Asked Questions

What is the IUPAC name of N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide?
The IUPAC name of N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide (CID 142455439) is N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide.
What is the SMILES notation for N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide?
The canonical SMILES for N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide is Cn1cc(S(=O)N(C2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nc(C4CC4)cs3)C2)cn1.
What is the InChIKey of N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide?
The InChIKey is TWPZYVOFEPQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2S2/c1-36-17-26(16-33-36)42(40)38(24-10-11-24)25-7-4-21-12-28-20(15-34-37(28)23-8-5-22(32)6-9-23)13-31(21,14-25)29(39)30-35-27(18-41-30)19-2-3-19/h5-6,8-9,12,15-19,24-25H,2-4,7,10-11,13-14H2,1H3.
What are the key properties of N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide?
N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide has a molecular weight of 602.76 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-4-sulfinamide is sourced from PubChem (CID 142455439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).