4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole

C26H30FN5O2S2 — CID 168812920

IUPAC4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCc1nc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cs1
InChIInChI=1S/C26H30FN5O2S2/c1-17(2)14-30-9-10-31(36(33,34)26-16-35-19(4)29-26)15-25(30)23-12-20-13-28-32(24(20)11-18(23)3)22-7-5-21(27)6-8-22/h5-8,11-13,16-17,25H,9-10,14-15H2,1-4H3/t25-/m0/s1
InChIKeyPCYYAORFTQOMHW-VWLOTQADSA-N
MW527.69 g/mol
LogP4.94
Rot. Bonds6

About 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole

4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (PubChem CID 168812920) has the molecular formula C26H30FN5O2S2 and a molecular weight of 527.69 g/mol. Its IUPAC name is 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
PubChem CID168812920
Molecular FormulaC26H30FN5O2S2
Molecular Weight527.69 g/mol
Exact Mass527.18
IUPAC Name4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCc1nc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cs1
InChIInChI=1S/C26H30FN5O2S2/c1-17(2)14-30-9-10-31(36(33,34)26-16-35-19(4)29-26)15-25(30)23-12-20-13-28-32(24(20)11-18(23)3)22-7-5-21(27)6-8-22/h5-8,11-13,16-17,25H,9-10,14-15H2,1-4H3/t25-/m0/s1
InChIKeyPCYYAORFTQOMHW-VWLOTQADSA-N
XLogP4.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813264
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813151
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-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813163
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-(2-methylpropylsulfonyl)piperazin-2-yl]indazole
CID 168812766
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
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (CID 168812920) is 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is Cc1nc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cs1.
What is the InChIKey of 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The InChIKey is PCYYAORFTQOMHW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30FN5O2S2/c1-17(2)14-30-9-10-31(36(33,34)26-16-35-19(4)29-26)15-25(30)23-12-20-13-28-32(24(20)11-18(23)3)22-7-5-21(27)6-8-22/h5-8,11-13,16-17,25H,9-10,14-15H2,1-4H3/t25-/m0/s1.
What are the key properties of 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole has a molecular weight of 527.69 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is sourced from PubChem (CID 168812920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).