1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole

C24H29FN4O — CID 168812908

IUPAC1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole
SMILESCOC1CC(CN2CCNC[C@@H]2c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C24H29FN4O/c1-16-9-23-18(13-27-29(23)20-5-3-19(25)4-6-20)12-22(16)24-14-26-7-8-28(24)15-17-10-21(11-17)30-2/h3-6,9,12-13,17,21,24,26H,7-8,10-11,14-15H2,1-2H3/t17?,21?,24-/m1/s1
InChIKeyPWZHHCIAWXXYNZ-INYXTNAKSA-N
MW408.52 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole

1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole (PubChem CID 168812908) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole
PubChem CID168812908
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole
SMILESCOC1CC(CN2CCNC[C@@H]2c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C24H29FN4O/c1-16-9-23-18(13-27-29(23)20-5-3-19(25)4-6-20)12-22(16)24-14-26-7-8-28(24)15-17-10-21(11-17)30-2/h3-6,9,12-13,17,21,24,26H,7-8,10-11,14-15H2,1-2H3/t17?,21?,24-/m1/s1
InChIKeyPWZHHCIAWXXYNZ-INYXTNAKSA-N
XLogP3.84
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;1-(4-fluorophenyl)-6-methyl-5-piperazin-2-ylindazole
CID 168961672
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
CID 168813115
4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
CID 168812830
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-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
CID 168961443
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N,N-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-sulfonamide
CID 168812762
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-(2-methylpropylsulfonyl)piperazin-2-yl]indazole
CID 168812766
5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
CID 168961526
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 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole (CID 168812908) is 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole is COC1CC(CN2CCNC[C@@H]2c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole?
The InChIKey is PWZHHCIAWXXYNZ-INYXTNAKSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-16-9-23-18(13-27-29(23)20-5-3-19(25)4-6-20)12-22(16)24-14-26-7-8-28(24)15-17-10-21(11-17)30-2/h3-6,9,12-13,17,21,24,26H,7-8,10-11,14-15H2,1-2H3/t17?,21?,24-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole?
1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole has a molecular weight of 408.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(2S)-1-[(3-methoxycyclobutyl)methyl]piperazin-2-yl]-6-methylindazole is sourced from PubChem (CID 168812908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).