1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole

C25H33FN4O3S — CID 168961552

IUPAC1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
SMILESCOCCS(=O)(=O)N1CCN(CC(C)C)C(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C25H33FN4O3S/c1-18(2)16-28-9-10-29(34(31,32)12-11-33-4)17-25(28)23-14-20-15-27-30(24(20)13-19(23)3)22-7-5-21(26)6-8-22/h5-8,13-15,18,25H,9-12,16-17H2,1-4H3
InChIKeyZVRUDVBVKGZKIP-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.76
Rot. Bonds8

About 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole

1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole (PubChem CID 168961552) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
PubChem CID168961552
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
SMILESCOCCS(=O)(=O)N1CCN(CC(C)C)C(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C25H33FN4O3S/c1-18(2)16-28-9-10-29(34(31,32)12-11-33-4)17-25(28)23-14-20-15-27-30(24(20)13-19(23)3)22-7-5-21(26)6-8-22/h5-8,13-15,18,25H,9-12,16-17H2,1-4H3
InChIKeyZVRUDVBVKGZKIP-UHFFFAOYSA-N
XLogP3.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-(2-methylpropylsulfonyl)piperazin-2-yl]indazole
CID 168812766
5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
2-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-(2-methoxyethylimino)prop-1-en-1-amine
CID 174085160
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168812920
5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813163
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole
CID 168812945
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
CID 168813023
2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813151
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole (CID 168961552) is 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole is COCCS(=O)(=O)N1CCN(CC(C)C)C(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole?
The InChIKey is ZVRUDVBVKGZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-18(2)16-28-9-10-29(34(31,32)12-11-33-4)17-25(28)23-14-20-15-27-30(24(20)13-19(23)3)22-7-5-21(26)6-8-22/h5-8,13-15,18,25H,9-12,16-17H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole?
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole has a molecular weight of 488.63 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole is sourced from PubChem (CID 168961552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).