1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole

C25H29F3N8O3S — CID 168813094

IUPAC1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole
SMILESCOc1ncc(-n2ncc3cc(C4CN(S(=O)(=O)c5cnn(C)n5)CCN4CCC(F)(F)F)c(C)cc32)cc1C
InChIInChI=1S/C25H29F3N8O3S/c1-16-10-21-18(12-31-36(21)19-9-17(2)24(39-4)29-13-19)11-20(16)22-15-35(8-7-34(22)6-5-25(26,27)28)40(37,38)23-14-30-33(3)32-23/h9-14,22H,5-8,15H2,1-4H3
InChIKeyFCCMQVQUJNNWSD-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.17
Rot. Bonds7

About 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole

1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole (PubChem CID 168813094) has the molecular formula C25H29F3N8O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole.

Molecular Properties

Compound Name1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole
PubChem CID168813094
Molecular FormulaC25H29F3N8O3S
Molecular Weight578.62 g/mol
Exact Mass578.20
IUPAC Name1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole
SMILESCOc1ncc(-n2ncc3cc(C4CN(S(=O)(=O)c5cnn(C)n5)CCN4CCC(F)(F)F)c(C)cc32)cc1C
InChIInChI=1S/C25H29F3N8O3S/c1-16-10-21-18(12-31-36(21)19-9-17(2)24(39-4)29-13-19)11-20(16)22-15-35(8-7-34(22)6-5-25(26,27)28)40(37,38)23-14-30-33(3)32-23/h9-14,22H,5-8,15H2,1-4H3
InChIKeyFCCMQVQUJNNWSD-UHFFFAOYSA-N
XLogP3.17
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole
CID 168812810
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
CID 168813115
(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N,N-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-sulfonamide
CID 168812762
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)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
CID 168961624
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonyl-1-(oxetan-3-yl)piperazin-2-yl]indazole
CID 168812942
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813243

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole?
The IUPAC name of 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole (CID 168813094) is 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole.
What is the SMILES notation for 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole?
The canonical SMILES for 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole is COc1ncc(-n2ncc3cc(C4CN(S(=O)(=O)c5cnn(C)n5)CCN4CCC(F)(F)F)c(C)cc32)cc1C.
What is the InChIKey of 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole?
The InChIKey is FCCMQVQUJNNWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O3S/c1-16-10-21-18(12-31-36(21)19-9-17(2)24(39-4)29-13-19)11-20(16)22-15-35(8-7-34(22)6-5-25(26,27)28)40(37,38)23-14-30-33(3)32-23/h9-14,22H,5-8,15H2,1-4H3.
What are the key properties of 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole?
1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole has a molecular weight of 578.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole is sourced from PubChem (CID 168813094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).