1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C24H25ClF3N5O3 — CID 150617322

IUPAC1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCN(C(=O)Cn2cc3cc(-c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)CC1
InChIInChI=1S/C24H25ClF3N5O3/c1-23(2,14-34)22(36)32-8-6-31(7-9-32)21(35)13-33-12-15-10-16(17(25)11-19(15)30-33)18-4-3-5-20(29-18)24(26,27)28/h3-5,10-12,34H,6-9,13-14H2,1-2H3
InChIKeyIVDXJEGVPREIQN-UHFFFAOYSA-N
MW523.94 g/mol
LogP3.46
Rot. Bonds5

About 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 150617322) has the molecular formula C24H25ClF3N5O3 and a molecular weight of 523.94 g/mol. Its IUPAC name is 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID150617322
Molecular FormulaC24H25ClF3N5O3
Molecular Weight523.94 g/mol
Exact Mass523.16
IUPAC Name1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCN(C(=O)Cn2cc3cc(-c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)CC1
InChIInChI=1S/C24H25ClF3N5O3/c1-23(2,14-34)22(36)32-8-6-31(7-9-32)21(35)13-33-12-15-10-16(17(25)11-19(15)30-33)18-4-3-5-20(29-18)24(26,27)28/h3-5,10-12,34H,6-9,13-14H2,1-2H3
InChIKeyIVDXJEGVPREIQN-UHFFFAOYSA-N
XLogP3.46
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 150617322) is 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)N1CCN(C(=O)Cn2cc3cc(-c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)CC1.
What is the InChIKey of 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is IVDXJEGVPREIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O3/c1-23(2,14-34)22(36)32-8-6-31(7-9-32)21(35)13-33-12-15-10-16(17(25)11-19(15)30-33)18-4-3-5-20(29-18)24(26,27)28/h3-5,10-12,34H,6-9,13-14H2,1-2H3.
What are the key properties of 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 523.94 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]indazol-2-yl]acetyl]piperazin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 150617322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).