5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole

C33H30F2N4O3S — CID 168961272

IUPAC5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCO[C@]1(c2ccccc2)C[C@@H]2CN(S(=O)(=O)c3cncc(F)c3)C[C@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C33H30F2N4O3S/c1-22-12-31-23(16-37-39(31)28-10-8-26(34)9-11-28)13-30(22)32-20-33(42-2,24-6-4-3-5-7-24)15-25(32)19-38(21-32)43(40,41)29-14-27(35)17-36-18-29/h3-14,16-18,25H,15,19-21H2,1-2H3/t25-,32-,33-/m1/s1
InChIKeyVAEGKHQJCLZBJU-PBHCEWPQSA-N
MW600.69 g/mol
LogP5.90
Rot. Bonds6

About 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961272) has the molecular formula C33H30F2N4O3S and a molecular weight of 600.69 g/mol. Its IUPAC name is 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168961272
Molecular FormulaC33H30F2N4O3S
Molecular Weight600.69 g/mol
Exact Mass600.20
IUPAC Name5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCO[C@]1(c2ccccc2)C[C@@H]2CN(S(=O)(=O)c3cncc(F)c3)C[C@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C33H30F2N4O3S/c1-22-12-31-23(16-37-39(31)28-10-8-26(34)9-11-28)13-30(22)32-20-33(42-2,24-6-4-3-5-7-24)15-25(32)19-38(21-32)43(40,41)29-14-27(35)17-36-18-29/h3-14,16-18,25H,15,19-21H2,1-2H3/t25-,32-,33-/m1/s1
InChIKeyVAEGKHQJCLZBJU-PBHCEWPQSA-N
XLogP5.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole with MolForge

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Related Compounds

5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961351
5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961373
3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 168960961
1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
CID 168961187
5-[(3aR,5R,6aS)-2-(1-ethylpyrazol-4-yl)sulfonyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methoxy-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 170047342
5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole
CID 168960894
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 169012394
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 168961195
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168960827
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
CID 168960741
[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
CID 169012401

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168961272) is 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole is CO[C@]1(c2ccccc2)C[C@@H]2CN(S(=O)(=O)c3cncc(F)c3)C[C@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is VAEGKHQJCLZBJU-PBHCEWPQSA-N. The full InChI is InChI=1S/C33H30F2N4O3S/c1-22-12-31-23(16-37-39(31)28-10-8-26(34)9-11-28)13-30(22)32-20-33(42-2,24-6-4-3-5-7-24)15-25(32)19-38(21-32)43(40,41)29-14-27(35)17-36-18-29/h3-14,16-18,25H,15,19-21H2,1-2H3/t25-,32-,33-/m1/s1.
What are the key properties of 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 600.69 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5R,6aS)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).