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

C26H30FN5O3S — CID 168812945

IUPAC4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2conc2C)CCN1CC(C)C
InChIInChI=1S/C26H30FN5O3S/c1-17(2)14-30-9-10-31(36(33,34)26-16-35-29-19(26)4)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
InChIKeyKDXBURWZSIQZOP-VWLOTQADSA-N
MW511.62 g/mol
LogP4.47
Rot. Bonds6

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

4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole (PubChem CID 168812945) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole
PubChem CID168812945
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2conc2C)CCN1CC(C)C
InChIInChI=1S/C26H30FN5O3S/c1-17(2)14-30-9-10-31(36(33,34)26-16-35-29-19(26)4)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
InChIKeyKDXBURWZSIQZOP-VWLOTQADSA-N
XLogP4.47
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
CID 168813023
5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
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
2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813151
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
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
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101

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-3-methyl-1,2-oxazole?
The IUPAC name of 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole (CID 168812945) is 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole.
What is the SMILES notation for 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole?
The canonical SMILES for 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2conc2C)CCN1CC(C)C.
What is the InChIKey of 4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole?
The InChIKey is KDXBURWZSIQZOP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-17(2)14-30-9-10-31(36(33,34)26-16-35-29-19(26)4)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-3-methyl-1,2-oxazole?
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole has a molecular weight of 511.62 g/mol, XLogP of 4.47, 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-3-methyl-1,2-oxazole is sourced from PubChem (CID 168812945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).