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

C34H38FN5O3S — CID 170047342

IUPAC5-[(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
SMILESC=C(/C=C\C=C/C)[C@@]1(OC)C[C@@H]2CN(S(=O)(=O)c3cnn(CC)c3)C[C@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C34H38FN5O3S/c1-6-8-9-10-25(4)34(43-5)17-27-20-39(44(41,42)30-19-36-38(7-2)21-30)23-33(27,22-34)31-16-26-18-37-40(32(26)15-24(31)3)29-13-11-28(35)12-14-29/h6,8-16,18-19,21,27H,4,7,17,20,22-23H2,1-3,5H3/b8-6-,10-9-/t27-,33-,34-/m1/s1
InChIKeySZTUPQYPUSFHOE-HRAICNHCSA-N
MW615.78 g/mol
LogP6.12
Rot. Bonds9

About 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

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 (PubChem CID 170047342) has the molecular formula C34H38FN5O3S and a molecular weight of 615.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID170047342
Molecular FormulaC34H38FN5O3S
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name5-[(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
SMILESC=C(/C=C\C=C/C)[C@@]1(OC)C[C@@H]2CN(S(=O)(=O)c3cnn(CC)c3)C[C@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C34H38FN5O3S/c1-6-8-9-10-25(4)34(43-5)17-27-20-39(44(41,42)30-19-36-38(7-2)21-30)23-33(27,22-34)31-16-26-18-37-40(32(26)15-24(31)3)29-13-11-28(35)12-14-29/h6,8-16,18-19,21,27H,4,7,17,20,22-23H2,1-3,5H3/b8-6-,10-9-/t27-,33-,34-/m1/s1
InChIKeySZTUPQYPUSFHOE-HRAICNHCSA-N
XLogP6.12
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
CID 168961187
1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
CID 166916265
5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
CID 170273838
5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole
CID 168865988
5-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 174232051
N-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-methylpyrrolidin-3-yl]-1-propylpyrazole-4-sulfonamide
CID 166917285
azetidin-1-yl-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methanone
CID 168960914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C=C/C)[C@@]1(OC)C[C@@H]2CN(S(=O)(=O)c3cnn(CC)c3)C[C@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 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?
The InChIKey is SZTUPQYPUSFHOE-HRAICNHCSA-N. The full InChI is InChI=1S/C34H38FN5O3S/c1-6-8-9-10-25(4)34(43-5)17-27-20-39(44(41,42)30-19-36-38(7-2)21-30)23-33(27,22-34)31-16-26-18-37-40(32(26)15-24(31)3)29-13-11-28(35)12-14-29/h6,8-16,18-19,21,27H,4,7,17,20,22-23H2,1-3,5H3/b8-6-,10-9-/t27-,33-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.78 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170047342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).