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

C31H25F5N4O2S2 — CID 142455398

IUPACN-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide
SMILESO=C(c1ncc(C(F)(F)F)s1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC(N(C1CC1)S(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C31H25F5N4O2S2/c32-20-2-7-22(8-3-20)39-26-13-19-1-6-24(40(23-9-10-23)44(42)25-11-4-21(33)5-12-25)15-30(19,14-18(26)16-38-39)28(41)29-37-17-27(43-29)31(34,35)36/h2-5,7-8,11-13,16-17,23-24H,1,6,9-10,14-15H2
InChIKeyPFHHSMFRVDWWHE-UHFFFAOYSA-N
MW644.69 g/mol
LogP7.17
Rot. Bonds7

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

N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide (PubChem CID 142455398) has the molecular formula C31H25F5N4O2S2 and a molecular weight of 644.69 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide
PubChem CID142455398
Molecular FormulaC31H25F5N4O2S2
Molecular Weight644.69 g/mol
Exact Mass644.13
IUPAC NameN-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide
SMILESO=C(c1ncc(C(F)(F)F)s1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC(N(C1CC1)S(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C31H25F5N4O2S2/c32-20-2-7-22(8-3-20)39-26-13-19-1-6-24(40(23-9-10-23)44(42)25-11-4-21(33)5-12-25)15-30(19,14-18(26)16-38-39)28(41)29-37-17-27(43-29)31(34,35)36/h2-5,7-8,11-13,16-17,23-24H,1,6,9-10,14-15H2
InChIKeyPFHHSMFRVDWWHE-UHFFFAOYSA-N
XLogP7.17
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1,3-thiazol-5-yl)methanone
CID 89955037
[(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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
The IUPAC name of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide (CID 142455398) is N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide is O=C(c1ncc(C(F)(F)F)s1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC(N(C1CC1)S(=O)c1ccc(F)cc1)C2.
What is the InChIKey of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
The InChIKey is PFHHSMFRVDWWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N4O2S2/c32-20-2-7-22(8-3-20)39-26-13-19-1-6-24(40(23-9-10-23)44(42)25-11-4-21(33)5-12-25)15-30(19,14-18(26)16-38-39)28(41)29-37-17-27(43-29)31(34,35)36/h2-5,7-8,11-13,16-17,23-24H,1,6,9-10,14-15H2.
What are the key properties of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide has a molecular weight of 644.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide is sourced from PubChem (CID 142455398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).