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

C28H34F3N5O3 — CID 154970197

IUPACN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCC(COc2cc3nn(C4CC(C(C)(C)O)C4)cc3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H34F3N5O3/c1-27(2,38)19-12-20(13-19)36-15-18-11-23(33-26(37)21-5-4-6-25(32-21)28(29,30)31)24(14-22(18)34-36)39-16-17-7-9-35(3)10-8-17/h4-6,11,14-15,17,19-20,38H,7-10,12-13,16H2,1-3H3,(H,33,37)
InChIKeyFGMNOOANDHHNNU-UHFFFAOYSA-N
MW545.61 g/mol
LogP5.14
Rot. Bonds7

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

N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 154970197) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID154970197
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC NameN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCC(COc2cc3nn(C4CC(C(C)(C)O)C4)cc3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H34F3N5O3/c1-27(2,38)19-12-20(13-19)36-15-18-11-23(33-26(37)21-5-4-6-25(32-21)28(29,30)31)24(14-22(18)34-36)39-16-17-7-9-35(3)10-8-17/h4-6,11,14-15,17,19-20,38H,7-10,12-13,16H2,1-3H3,(H,33,37)
InChIKeyFGMNOOANDHHNNU-UHFFFAOYSA-N
XLogP5.14
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.14
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)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 154970197) is N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-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)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN1CCC(COc2cc3nn(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)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FGMNOOANDHHNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-27(2,38)19-12-20(13-19)36-15-18-11-23(33-26(37)21-5-4-6-25(32-21)28(29,30)31)24(14-22(18)34-36)39-16-17-7-9-35(3)10-8-17/h4-6,11,14-15,17,19-20,38H,7-10,12-13,16H2,1-3H3,(H,33,37).
What are the key properties of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-[(1-methylpiperidin-4-yl)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 5.14, 7 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)methoxy]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 154970197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).