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

C41H45F4N5O3 — CID 155429866

IUPAC(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCCC1
InChIInChI=1S/C41H45F4N5O3/c42-40-33-24-29(17-19-35(33)50(48-40)38-16-6-7-23-52-38)39(34(25-41(43,44)45)28-10-2-1-3-11-28)30-18-20-37(46-26-30)53-32-14-8-21-49(27-32)22-9-15-36(51)47-31-12-4-5-13-31/h1-3,9-11,15,17-20,24,26,31-32,38H,4-8,12-14,16,21-23,25,27H2,(H,47,51)/b15-9+,39-34-/t32-,38?/m1/s1
InChIKeyOJFBEDNZRNBPKM-YHTNTZBFSA-N
MW731.84 g/mol
LogP8.64
Rot. Bonds11

About (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155429866) has the molecular formula C41H45F4N5O3 and a molecular weight of 731.84 g/mol. Its IUPAC name is (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155429866
Molecular FormulaC41H45F4N5O3
Molecular Weight731.84 g/mol
Exact Mass731.35
IUPAC Name(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCCC1
InChIInChI=1S/C41H45F4N5O3/c42-40-33-24-29(17-19-35(33)50(48-40)38-16-6-7-23-52-38)39(34(25-41(43,44)45)28-10-2-1-3-11-28)30-18-20-37(46-26-30)53-32-14-8-21-49(27-32)22-9-15-36(51)47-31-12-4-5-13-31/h1-3,9-11,15,17-20,24,26,31-32,38H,4-8,12-14,16,21-23,25,27H2,(H,47,51)/b15-9+,39-34-/t32-,38?/m1/s1
InChIKeyOJFBEDNZRNBPKM-YHTNTZBFSA-N
XLogP8.64
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.84
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155429866) is (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)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-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCCC1.
What is the InChIKey of (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is OJFBEDNZRNBPKM-YHTNTZBFSA-N. The full InChI is InChI=1S/C41H45F4N5O3/c42-40-33-24-29(17-19-35(33)50(48-40)38-16-6-7-23-52-38)39(34(25-41(43,44)45)28-10-2-1-3-11-28)30-18-20-37(46-26-30)53-32-14-8-21-49(27-32)22-9-15-36(51)47-31-12-4-5-13-31/h1-3,9-11,15,17-20,24,26,31-32,38H,4-8,12-14,16,21-23,25,27H2,(H,47,51)/b15-9+,39-34-/t32-,38?/m1/s1.
What are the key properties of (E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 731.84 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).