(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide

C36H37F4N5O2 — CID 155412653

IUPAC(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1
InChIInChI=1S/C36H37F4N5O2/c37-35-29-20-25(14-16-31(29)43-44-35)34(30(21-36(38,39)40)24-8-2-1-3-9-24)26-15-17-33(41-22-26)47-28-12-6-18-45(23-28)19-7-13-32(46)42-27-10-4-5-11-27/h1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44)/b13-7+,34-30-/t28-/m1/s1
InChIKeyISUROGQNTPZBRW-LXVKPJTASA-N
MW647.72 g/mol
LogP7.47
Rot. Bonds10

About (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide

(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155412653) has the molecular formula C36H37F4N5O2 and a molecular weight of 647.72 g/mol. Its IUPAC name is (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155412653
Molecular FormulaC36H37F4N5O2
Molecular Weight647.72 g/mol
Exact Mass647.29
IUPAC Name(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1
InChIInChI=1S/C36H37F4N5O2/c37-35-29-20-25(14-16-31(29)43-44-35)34(30(21-36(38,39)40)24-8-2-1-3-9-24)26-15-17-33(41-22-26)47-28-12-6-18-45(23-28)19-7-13-32(46)42-27-10-4-5-11-27/h1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44)/b13-7+,34-30-/t28-/m1/s1
InChIKeyISUROGQNTPZBRW-LXVKPJTASA-N
XLogP7.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 57.47
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155412653) is (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1.
What is the InChIKey of (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is ISUROGQNTPZBRW-LXVKPJTASA-N. The full InChI is InChI=1S/C36H37F4N5O2/c37-35-29-20-25(14-16-31(29)43-44-35)34(30(21-36(38,39)40)24-8-2-1-3-9-24)26-15-17-33(41-22-26)47-28-12-6-18-45(23-28)19-7-13-32(46)42-27-10-4-5-11-27/h1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44)/b13-7+,34-30-/t28-/m1/s1.
What are the key properties of (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 647.72 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155412653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).