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

C26H30F3N5O2 — CID 118401456

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C26H30F3N5O2/c1-16(19-13-25(35)30-14-19)36-24-12-18(11-22-20(24)15-33(3)31-22)17-4-5-23(21(10-17)26(27,28)29)34-8-6-32(2)7-9-34/h4-5,10-12,15-16,19H,6-9,13-14H2,1-3H3,(H,30,35)/t16-,19-/m1/s1
InChIKeyGPFXXPPVMCTVBI-VQIMIIECSA-N
MW501.55 g/mol
LogP3.91
Rot. Bonds5

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

(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118401456) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118401456
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C26H30F3N5O2/c1-16(19-13-25(35)30-14-19)36-24-12-18(11-22-20(24)15-33(3)31-22)17-4-5-23(21(10-17)26(27,28)29)34-8-6-32(2)7-9-34/h4-5,10-12,15-16,19H,6-9,13-14H2,1-3H3,(H,30,35)/t16-,19-/m1/s1
InChIKeyGPFXXPPVMCTVBI-VQIMIIECSA-N
XLogP3.91
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 118401456) is (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is GPFXXPPVMCTVBI-VQIMIIECSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-16(19-13-25(35)30-14-19)36-24-12-18(11-22-20(24)15-33(3)31-22)17-4-5-23(21(10-17)26(27,28)29)34-8-6-32(2)7-9-34/h4-5,10-12,15-16,19H,6-9,13-14H2,1-3H3,(H,30,35)/t16-,19-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 501.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118401456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).