4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

C34H35F3N6O3 — CID 118635993

IUPAC4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3cccc(Oc4ccc(C(=O)Nc5cccc(C(F)(F)F)c5)cc4)c23)C1)C1CC1
InChIInChI=1S/C34H35F3N6O3/c1-42(26-14-15-26)18-5-11-30(44)43-19-4-8-25(21-43)38-32-31-28(40-41-32)9-3-10-29(31)46-27-16-12-22(13-17-27)33(45)39-24-7-2-6-23(20-24)34(35,36)37/h2-3,5-7,9-13,16-17,20,25-26H,4,8,14-15,18-19,21H2,1H3,(H,39,45)(H2,38,40,41)/b11-5+/t25-/m1/s1
InChIKeyJZVPUIJVOWWYFS-PSNUSJGWSA-N
MW632.69 g/mol
LogP6.68
Rot. Bonds10

About 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118635993) has the molecular formula C34H35F3N6O3 and a molecular weight of 632.69 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118635993
Molecular FormulaC34H35F3N6O3
Molecular Weight632.69 g/mol
Exact Mass632.27
IUPAC Name4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3cccc(Oc4ccc(C(=O)Nc5cccc(C(F)(F)F)c5)cc4)c23)C1)C1CC1
InChIInChI=1S/C34H35F3N6O3/c1-42(26-14-15-26)18-5-11-30(44)43-19-4-8-25(21-43)38-32-31-28(40-41-32)9-3-10-29(31)46-27-16-12-22(13-17-27)33(45)39-24-7-2-6-23(20-24)34(35,36)37/h2-3,5-7,9-13,16-17,20,25-26H,4,8,14-15,18-19,21H2,1H3,(H,39,45)(H2,38,40,41)/b11-5+/t25-/m1/s1
InChIKeyJZVPUIJVOWWYFS-PSNUSJGWSA-N
XLogP6.68
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118635993) is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is CN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3cccc(Oc4ccc(C(=O)Nc5cccc(C(F)(F)F)c5)cc4)c23)C1)C1CC1.
What is the InChIKey of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JZVPUIJVOWWYFS-PSNUSJGWSA-N. The full InChI is InChI=1S/C34H35F3N6O3/c1-42(26-14-15-26)18-5-11-30(44)43-19-4-8-25(21-43)38-32-31-28(40-41-32)9-3-10-29(31)46-27-16-12-22(13-17-27)33(45)39-24-7-2-6-23(20-24)34(35,36)37/h2-3,5-7,9-13,16-17,20,25-26H,4,8,14-15,18-19,21H2,1H3,(H,39,45)(H2,38,40,41)/b11-5+/t25-/m1/s1.
What are the key properties of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 632.69 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118635993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).