4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide

C29H36F3N5O2 — CID 118256084

IUPAC4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(O[C@H](C)C(F)(F)F)c3c(N)n[nH]c3c2)cc1N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C29H36F3N5O2/c1-17(29(30,31)32)39-25-16-21(14-23-26(25)27(33)36-35-23)20-8-9-22(28(38)34-2)24(15-20)37-12-10-19(11-13-37)18-6-4-3-5-7-18/h8-9,14-19H,3-7,10-13H2,1-2H3,(H,34,38)(H3,33,35,36)/t17-/m1/s1
InChIKeyCVOJYADDGGNLSP-QGZVFWFLSA-N
MW543.63 g/mol
LogP6.30
Rot. Bonds6

About 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide

4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide (PubChem CID 118256084) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide
PubChem CID118256084
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(O[C@H](C)C(F)(F)F)c3c(N)n[nH]c3c2)cc1N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C29H36F3N5O2/c1-17(29(30,31)32)39-25-16-21(14-23-26(25)27(33)36-35-23)20-8-9-22(28(38)34-2)24(15-20)37-12-10-19(11-13-37)18-6-4-3-5-7-18/h8-9,14-19H,3-7,10-13H2,1-2H3,(H,34,38)(H3,33,35,36)/t17-/m1/s1
InChIKeyCVOJYADDGGNLSP-QGZVFWFLSA-N
XLogP6.30
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide?
The IUPAC name of 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide (CID 118256084) is 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide.
What is the SMILES notation for 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide?
The canonical SMILES for 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(O[C@H](C)C(F)(F)F)c3c(N)n[nH]c3c2)cc1N1CCC(C2CCCCC2)CC1.
What is the InChIKey of 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide?
The InChIKey is CVOJYADDGGNLSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-17(29(30,31)32)39-25-16-21(14-23-26(25)27(33)36-35-23)20-8-9-22(28(38)34-2)24(15-20)37-12-10-19(11-13-37)18-6-4-3-5-7-18/h8-9,14-19H,3-7,10-13H2,1-2H3,(H,34,38)(H3,33,35,36)/t17-/m1/s1.
What are the key properties of 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide?
4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide has a molecular weight of 543.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-1H-indazol-6-yl]-2-(4-cyclohexylpiperidin-1-yl)-N-methylbenzamide is sourced from PubChem (CID 118256084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).