(E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one

C36H38F4N6O — CID 167533054

IUPAC(E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one
SMILESO=C(/C=C/CN[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1
InChIInChI=1S/C36H38F4N6O/c37-35-29-21-26(13-15-31(29)43-44-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(42-23-27)46-20-8-11-28(24-46)41-17-7-12-33(47)45-18-5-2-6-19-45/h1,3-4,7,9-10,12-16,21,23,28,41H,2,5-6,8,11,17-20,22,24H2,(H,43,44)/b12-7+,34-30-/t28-/m0/s1
InChIKeyYLJJTGWKPJVALG-LETFCDMWSA-N
MW646.73 g/mol
LogP7.14
Rot. Bonds9

About (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one

(E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one (PubChem CID 167533054) has the molecular formula C36H38F4N6O and a molecular weight of 646.73 g/mol. Its IUPAC name is (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one
PubChem CID167533054
Molecular FormulaC36H38F4N6O
Molecular Weight646.73 g/mol
Exact Mass646.30
IUPAC Name(E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one
SMILESO=C(/C=C/CN[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1
InChIInChI=1S/C36H38F4N6O/c37-35-29-21-26(13-15-31(29)43-44-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(42-23-27)46-20-8-11-28(24-46)41-17-7-12-33(47)45-18-5-2-6-19-45/h1,3-4,7,9-10,12-16,21,23,28,41H,2,5-6,8,11,17-20,22,24H2,(H,43,44)/b12-7+,34-30-/t28-/m0/s1
InChIKeyYLJJTGWKPJVALG-LETFCDMWSA-N
XLogP7.14
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one?
The IUPAC name of (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one (CID 167533054) is (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one?
The canonical SMILES for (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one is O=C(/C=C/CN[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1.
What is the InChIKey of (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one?
The InChIKey is YLJJTGWKPJVALG-LETFCDMWSA-N. The full InChI is InChI=1S/C36H38F4N6O/c37-35-29-21-26(13-15-31(29)43-44-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(42-23-27)46-20-8-11-28(24-46)41-17-7-12-33(47)45-18-5-2-6-19-45/h1,3-4,7,9-10,12-16,21,23,28,41H,2,5-6,8,11,17-20,22,24H2,(H,43,44)/b12-7+,34-30-/t28-/m0/s1.
What are the key properties of (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one?
(E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one has a molecular weight of 646.73 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperidin-1-yl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]amino]but-2-en-1-one is sourced from PubChem (CID 167533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).