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

C34H29F2N7O3 — CID 177282487

IUPAC(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCOc1cc(F)c(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)nc2)cc1C#N
InChIInChI=1S/C34H29F2N7O3/c1-46-30-15-29(35)27(14-24(30)16-37)28-20-41-34(33(36)32(28)23-7-8-26(17-38)40-19-23)43-12-10-25(11-13-43)39-18-22-4-2-21(3-5-22)6-9-31(44)42-45/h2-9,14-15,19-20,25,39,45H,10-13,18H2,1H3,(H,42,44)/b9-6+
InChIKeyCAHUKUYWGUAPEI-RMKNXTFCSA-N
MW621.65 g/mol
LogP5.12
Rot. Bonds9

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

(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 177282487) has the molecular formula C34H29F2N7O3 and a molecular weight of 621.65 g/mol. Its IUPAC name is (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID177282487
Molecular FormulaC34H29F2N7O3
Molecular Weight621.65 g/mol
Exact Mass621.23
IUPAC Name(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCOc1cc(F)c(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)nc2)cc1C#N
InChIInChI=1S/C34H29F2N7O3/c1-46-30-15-29(35)27(14-24(30)16-37)28-20-41-34(33(36)32(28)23-7-8-26(17-38)40-19-23)43-12-10-25(11-13-43)39-18-22-4-2-21(3-5-22)6-9-31(44)42-45/h2-9,14-15,19-20,25,39,45H,10-13,18H2,1H3,(H,42,44)/b9-6+
InChIKeyCAHUKUYWGUAPEI-RMKNXTFCSA-N
XLogP5.12
TPSA147.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 177282487) is (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is COc1cc(F)c(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)nc2)cc1C#N.
What is the InChIKey of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is CAHUKUYWGUAPEI-RMKNXTFCSA-N. The full InChI is InChI=1S/C34H29F2N7O3/c1-46-30-15-29(35)27(14-24(30)16-37)28-20-41-34(33(36)32(28)23-7-8-26(17-38)40-19-23)43-12-10-25(11-13-43)39-18-22-4-2-21(3-5-22)6-9-31(44)42-45/h2-9,14-15,19-20,25,39,45H,10-13,18H2,1H3,(H,42,44)/b9-6+.
What are the key properties of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 621.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).