N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide

C32H36FN5O2 — CID 156818841

IUPACN-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESC/C=C1/CCN(c2ccnc(N3CCC3)c2F)C/C1=C/C(=C/CC)CNC(=O)c1ccc2c(c1)C(C#N)COC2
InChIInChI=1S/C32H36FN5O2/c1-3-6-22(18-36-32(39)24-7-8-25-20-40-21-27(17-34)28(25)16-24)15-26-19-38(14-10-23(26)4-2)29-9-11-35-31(30(29)33)37-12-5-13-37/h4,6-9,11,15-16,27H,3,5,10,12-14,18-21H2,1-2H3,(H,36,39)/b22-6-,23-4-,26-15-
InChIKeyBSRRPPATSYWVIH-LIJYQOPDSA-N
MW541.67 g/mol
LogP5.42
Rot. Bonds7

About N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide

N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 156818841) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID156818841
Molecular FormulaC32H36FN5O2
Molecular Weight541.67 g/mol
Exact Mass541.29
IUPAC NameN-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESC/C=C1/CCN(c2ccnc(N3CCC3)c2F)C/C1=C/C(=C/CC)CNC(=O)c1ccc2c(c1)C(C#N)COC2
InChIInChI=1S/C32H36FN5O2/c1-3-6-22(18-36-32(39)24-7-8-25-20-40-21-27(17-34)28(25)16-24)15-26-19-38(14-10-23(26)4-2)29-9-11-35-31(30(29)33)37-12-5-13-37/h4,6-9,11,15-16,27H,3,5,10,12-14,18-21H2,1-2H3,(H,36,39)/b22-6-,23-4-,26-15-
InChIKeyBSRRPPATSYWVIH-LIJYQOPDSA-N
XLogP5.42
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide (CID 156818841) is N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide is C/C=C1/CCN(c2ccnc(N3CCC3)c2F)C/C1=C/C(=C/CC)CNC(=O)c1ccc2c(c1)C(C#N)COC2.
What is the InChIKey of N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is BSRRPPATSYWVIH-LIJYQOPDSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-3-6-22(18-36-32(39)24-7-8-25-20-40-21-27(17-34)28(25)16-24)15-26-19-38(14-10-23(26)4-2)29-9-11-35-31(30(29)33)37-12-5-13-37/h4,6-9,11,15-16,27H,3,5,10,12-14,18-21H2,1-2H3,(H,36,39)/b22-6-,23-4-,26-15-.
What are the key properties of N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide?
N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[(E)-[(4Z)-1-[2-(azetidin-1-yl)-3-fluoro-4-pyridinyl]-4-ethylidenepiperidin-3-ylidene]methyl]pent-2-enyl]-4-cyano-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 156818841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).