(E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide

C32H27ClN8O3 — CID 177282565

IUPAC(E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESN#Cc1ccc(-c2c(-c3ccc(Cl)c(O)c3)cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cn4)CC3)c2C#N)cn1
InChIInChI=1S/C32H27ClN8O3/c33-28-7-4-21(13-29(28)42)27-19-39-32(26(15-35)31(27)22-3-6-24(14-34)37-17-22)41-11-9-23(10-12-41)38-18-25-5-1-20(16-36-25)2-8-30(43)40-44/h1-8,13,16-17,19,23,38,42,44H,9-12,18H2,(H,40,43)/b8-2+
InChIKeyQTWMTAMDRGVNEQ-KRXBUXKQSA-N
MW607.07 g/mol
LogP4.59
Rot. Bonds8

About (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide

(E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 177282565) has the molecular formula C32H27ClN8O3 and a molecular weight of 607.07 g/mol. Its IUPAC name is (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID177282565
Molecular FormulaC32H27ClN8O3
Molecular Weight607.07 g/mol
Exact Mass606.19
IUPAC Name(E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESN#Cc1ccc(-c2c(-c3ccc(Cl)c(O)c3)cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cn4)CC3)c2C#N)cn1
InChIInChI=1S/C32H27ClN8O3/c33-28-7-4-21(13-29(28)42)27-19-39-32(26(15-35)31(27)22-3-6-24(14-34)37-17-22)41-11-9-23(10-12-41)38-18-25-5-1-20(16-36-25)2-8-30(43)40-44/h1-8,13,16-17,19,23,38,42,44H,9-12,18H2,(H,40,43)/b8-2+
InChIKeyQTWMTAMDRGVNEQ-KRXBUXKQSA-N
XLogP4.59
TPSA171.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.07
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 177282565) is (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide is N#Cc1ccc(-c2c(-c3ccc(Cl)c(O)c3)cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cn4)CC3)c2C#N)cn1.
What is the InChIKey of (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is QTWMTAMDRGVNEQ-KRXBUXKQSA-N. The full InChI is InChI=1S/C32H27ClN8O3/c33-28-7-4-21(13-29(28)42)27-19-39-32(26(15-35)31(27)22-3-6-24(14-34)37-17-22)41-11-9-23(10-12-41)38-18-25-5-1-20(16-36-25)2-8-30(43)40-44/h1-8,13,16-17,19,23,38,42,44H,9-12,18H2,(H,40,43)/b8-2+.
What are the key properties of (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 607.07 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[[1-[5-(4-chloro-3-hydroxyphenyl)-3-cyano-4-(6-cyano-3-pyridinyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).