but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide

C35H36ClFN6O9 — CID 88672811

IUPACbut-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1cccnc1Cl.O=C(O)/C=C/C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H28ClFN6O.2C4H4O4/c28-25-22(4-3-13-30-25)26(36)31-14-17-34-15-11-21(12-16-34)32-27-33-23-5-1-2-6-24(23)35(27)18-19-7-9-20(29)10-8-19;2*5-3(6)1-2-4(7)8/h1-10,13,21H,11-12,14-18H2,(H,31,36)(H,32,33);2*1-2H,(H,5,6)(H,7,8)/b;2-1+;
InChIKeyZJQPFQABXVQTTD-JITBQSAISA-N
MW739.16 g/mol
LogP4.00
Rot. Bonds12

About but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide

but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 88672811) has the molecular formula C35H36ClFN6O9 and a molecular weight of 739.16 g/mol. Its IUPAC name is but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID88672811
Molecular FormulaC35H36ClFN6O9
Molecular Weight739.16 g/mol
Exact Mass738.22
IUPAC Namebut-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1cccnc1Cl.O=C(O)/C=C/C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H28ClFN6O.2C4H4O4/c28-25-22(4-3-13-30-25)26(36)31-14-17-34-15-11-21(12-16-34)32-27-33-23-5-1-2-6-24(23)35(27)18-19-7-9-20(29)10-8-19;2*5-3(6)1-2-4(7)8/h1-10,13,21H,11-12,14-18H2,(H,31,36)(H,32,33);2*1-2H,(H,5,6)(H,7,8)/b;2-1+;
InChIKeyZJQPFQABXVQTTD-JITBQSAISA-N
XLogP4.00
TPSA224.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.16
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide (CID 88672811) is but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide is O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1cccnc1Cl.O=C(O)/C=C/C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is ZJQPFQABXVQTTD-JITBQSAISA-N. The full InChI is InChI=1S/C27H28ClFN6O.2C4H4O4/c28-25-22(4-3-13-30-25)26(36)31-14-17-34-15-11-21(12-16-34)32-27-33-23-5-1-2-6-24(23)35(27)18-19-7-9-20(29)10-8-19;2*5-3(6)1-2-4(7)8/h1-10,13,21H,11-12,14-18H2,(H,31,36)(H,32,33);2*1-2H,(H,5,6)(H,7,8)/b;2-1+;.
What are the key properties of but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 739.16 g/mol, XLogP of 4.00, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(E)-but-2-enedioic acid;2-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 88672811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).