(E)-N-methyl-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

C37H39F4N5O3 — CID 155430037

IUPAC(E)-N-methyl-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
SMILESCNC(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C37H39F4N5O3/c1-42-32(47)12-8-19-45-18-7-11-28(24-45)49-33-17-15-27(23-43-33)35(30(22-37(39,40)41)25-9-3-2-4-10-25)26-14-16-31-29(21-26)36(38)44-46(31)34-13-5-6-20-48-34/h2-4,8-10,12,14-17,21,23,28,34H,5-7,11,13,18-20,22,24H2,1H3,(H,42,47)/b12-8+,35-30-/t28-,34?/m1/s1
InChIKeyLPICXAWDIAHCMI-AKQRTDPESA-N
MW677.74 g/mol
LogP7.33
Rot. Bonds10

About (E)-N-methyl-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-methyl-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 155430037) has the molecular formula C37H39F4N5O3 and a molecular weight of 677.74 g/mol. Its IUPAC name is (E)-N-methyl-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-methyl-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 CID155430037
Molecular FormulaC37H39F4N5O3
Molecular Weight677.74 g/mol
Exact Mass677.30
IUPAC Name(E)-N-methyl-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
SMILESCNC(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C37H39F4N5O3/c1-42-32(47)12-8-19-45-18-7-11-28(24-45)49-33-17-15-27(23-43-33)35(30(22-37(39,40)41)25-9-3-2-4-10-25)26-14-16-31-29(21-26)36(38)44-46(31)34-13-5-6-20-48-34/h2-4,8-10,12,14-17,21,23,28,34H,5-7,11,13,18-20,22,24H2,1H3,(H,42,47)/b12-8+,35-30-/t28-,34?/m1/s1
InChIKeyLPICXAWDIAHCMI-AKQRTDPESA-N
XLogP7.33
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.74
LogP ≤ 57.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-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-methyl-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 155430037) is (E)-N-methyl-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-methyl-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-methyl-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 CNC(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of (E)-N-methyl-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 LPICXAWDIAHCMI-AKQRTDPESA-N. The full InChI is InChI=1S/C37H39F4N5O3/c1-42-32(47)12-8-19-45-18-7-11-28(24-45)49-33-17-15-27(23-43-33)35(30(22-37(39,40)41)25-9-3-2-4-10-25)26-14-16-31-29(21-26)36(38)44-46(31)34-13-5-6-20-48-34/h2-4,8-10,12,14-17,21,23,28,34H,5-7,11,13,18-20,22,24H2,1H3,(H,42,47)/b12-8+,35-30-/t28-,34?/m1/s1.
What are the key properties of (E)-N-methyl-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-methyl-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 677.74 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-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 155430037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).