(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one

C27H31F3N4O2 — CID 147633531

IUPAC(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C27H31F3N4O2/c1-17(18-4-6-21(35)12-18)36-26-15-20(14-24-22(26)16-33(3)31-24)19-5-7-25(23(13-19)27(28,29)30)34-10-8-32(2)9-11-34/h5,7,13-18H,4,6,8-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyGGEKMKBASDLRFB-MSOLQXFVSA-N
MW500.57 g/mol
LogP5.15
Rot. Bonds5

About (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 147633531) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID147633531
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C27H31F3N4O2/c1-17(18-4-6-21(35)12-18)36-26-15-20(14-24-22(26)16-33(3)31-24)19-5-7-25(23(13-19)27(28,29)30)34-10-8-32(2)9-11-34/h5,7,13-18H,4,6,8-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyGGEKMKBASDLRFB-MSOLQXFVSA-N
XLogP5.15
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9914735, Example 38
CID 118401369
US9914735, Example 32
CID 118401456
US9914735, Example 26
CID 118401360
US9914735, Example 28
CID 118401363
US9914735, Example 22
CID 118401375
US9914735, Example 42
CID 122498399
5-(4-Tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole
CID 58149984
4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 118401361
(4R)-4-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 118401455
3-[1-[2-Methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one
CID 123858292
4-[1-[2-Methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123979630
(4R)-4-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126681028

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 147633531) is (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is GGEKMKBASDLRFB-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-17(18-4-6-21(35)12-18)36-26-15-20(14-24-22(26)16-33(3)31-24)19-5-7-25(23(13-19)27(28,29)30)34-10-8-32(2)9-11-34/h5,7,13-18H,4,6,8-12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 500.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 147633531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).