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UKWMIBPZLUTEAZ-UHFFFAOYSA-N

C28H27F3N6O2 — CID 118182657

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(c1ccccc1)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C28H27F3N6O2/c1-19(20-6-3-2-4-7-20)35-12-14-36(15-13-35)26(38)18-37-17-21-16-22(10-11-23(21)34-37)32-27(39)24-8-5-9-25(33-24)28(29,30)31/h2-11,16-17,19H,12-15,18H2,1H3,(H,32,39)
InChIKeyUKWMIBPZLUTEAZ-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.61
Rot. Bonds6

About UKWMIBPZLUTEAZ-UHFFFAOYSA-N

UKWMIBPZLUTEAZ-UHFFFAOYSA-N (PubChem CID 118182657) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameUKWMIBPZLUTEAZ-UHFFFAOYSA-N
PubChem CID118182657
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC NameN-[2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(c1ccccc1)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C28H27F3N6O2/c1-19(20-6-3-2-4-7-20)35-12-14-36(15-13-35)26(38)18-37-17-21-16-22(10-11-23(21)34-37)32-27(39)24-8-5-9-25(33-24)28(29,30)31/h2-11,16-17,19H,12-15,18H2,1H3,(H,32,39)
InChIKeyUKWMIBPZLUTEAZ-UHFFFAOYSA-N
XLogP4.61
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of UKWMIBPZLUTEAZ-UHFFFAOYSA-N?
The IUPAC name of UKWMIBPZLUTEAZ-UHFFFAOYSA-N (CID 118182657) is N-[2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for UKWMIBPZLUTEAZ-UHFFFAOYSA-N?
The canonical SMILES for UKWMIBPZLUTEAZ-UHFFFAOYSA-N is CC(c1ccccc1)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.
What is the InChIKey of UKWMIBPZLUTEAZ-UHFFFAOYSA-N?
The InChIKey is UKWMIBPZLUTEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-19(20-6-3-2-4-7-20)35-12-14-36(15-13-35)26(38)18-37-17-21-16-22(10-11-23(21)34-37)32-27(39)24-8-5-9-25(33-24)28(29,30)31/h2-11,16-17,19H,12-15,18H2,1H3,(H,32,39).
What are the key properties of UKWMIBPZLUTEAZ-UHFFFAOYSA-N?
UKWMIBPZLUTEAZ-UHFFFAOYSA-N has a molecular weight of 536.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for UKWMIBPZLUTEAZ-UHFFFAOYSA-N is sourced from PubChem (CID 118182657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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