N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C27H32F3N5O3 — CID 154970210

IUPACN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCC(Oc2cc3nn(C4CC(C(C)(C)O)C4)cc3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C27H32F3N5O3/c1-26(2,37)17-12-18(13-17)35-15-16-11-22(32-25(36)20-5-4-6-24(31-20)27(28,29)30)23(14-21(16)33-35)38-19-7-9-34(3)10-8-19/h4-6,11,14-15,17-19,37H,7-10,12-13H2,1-3H3,(H,32,36)
InChIKeyAPHLEKGTHJFKHJ-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.90
Rot. Bonds6

About N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 154970210) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID154970210
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC NameN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCC(Oc2cc3nn(C4CC(C(C)(C)O)C4)cc3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C27H32F3N5O3/c1-26(2,37)17-12-18(13-17)35-15-16-11-22(32-25(36)20-5-4-6-24(31-20)27(28,29)30)23(14-21(16)33-35)38-19-7-9-34(3)10-8-19/h4-6,11,14-15,17-19,37H,7-10,12-13H2,1-3H3,(H,32,36)
InChIKeyAPHLEKGTHJFKHJ-UHFFFAOYSA-N
XLogP4.90
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 154970210) is N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN1CCC(Oc2cc3nn(C4CC(C(C)(C)O)C4)cc3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is APHLEKGTHJFKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-26(2,37)17-12-18(13-17)35-15-16-11-22(32-25(36)20-5-4-6-24(31-20)27(28,29)30)23(14-21(16)33-35)38-19-7-9-34(3)10-8-19/h4-6,11,14-15,17-19,37H,7-10,12-13H2,1-3H3,(H,32,36).
What are the key properties of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(1-methylpiperidin-4-yl)oxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 154970210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).