ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate

C31H28FN7O3 — CID 172532661

IUPACethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2c1
InChIInChI=1S/C31H28FN7O3/c1-2-42-28(40)12-8-20-7-10-24-21(17-20)13-16-35-29(24)38(23-5-3-14-33-19-23)31(41)25-11-9-22(18-26(25)32)39-30-27(36-37-39)6-4-15-34-30/h4,6-13,15-18,23,33H,2-3,5,14,19H2,1H3/b12-8+/t23-/m1/s1
InChIKeyRUDOEWJPXKMSDO-ZRGXPQFDSA-N
MW565.61 g/mol
LogP4.48
Rot. Bonds7

About ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate

ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate (PubChem CID 172532661) has the molecular formula C31H28FN7O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate
PubChem CID172532661
Molecular FormulaC31H28FN7O3
Molecular Weight565.61 g/mol
Exact Mass565.22
IUPAC Nameethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2c1
InChIInChI=1S/C31H28FN7O3/c1-2-42-28(40)12-8-20-7-10-24-21(17-20)13-16-35-29(24)38(23-5-3-14-33-19-23)31(41)25-11-9-22(18-26(25)32)39-30-27(36-37-39)6-4-15-34-30/h4,6-13,15-18,23,33H,2-3,5,14,19H2,1H3/b12-8+/t23-/m1/s1
InChIKeyRUDOEWJPXKMSDO-ZRGXPQFDSA-N
XLogP4.48
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate 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 ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate (CID 172532661) is ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2c1.
What is the InChIKey of ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?
The InChIKey is RUDOEWJPXKMSDO-ZRGXPQFDSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-2-42-28(40)12-8-20-7-10-24-21(17-20)13-16-35-29(24)38(23-5-3-14-33-19-23)31(41)25-11-9-22(18-26(25)32)39-30-27(36-37-39)6-4-15-34-30/h4,6-13,15-18,23,33H,2-3,5,14,19H2,1H3/b12-8+/t23-/m1/s1.
What are the key properties of ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?
ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate has a molecular weight of 565.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 172532661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).