(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide

C20H17Cl2N3O — CID 118559684

IUPAC(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1nc(Cl)ccc1Cl)C(=O)NC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17Cl2N3O/c21-16-8-9-18(22)24-17(16)12-14(13-23)19(26)25-20(10-4-5-11-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)/b14-12+
InChIKeyROJWLTXUNGPGJO-WYMLVPIESA-N
MW386.28 g/mol
LogP4.88
Rot. Bonds4

About (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide

(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide (PubChem CID 118559684) has the molecular formula C20H17Cl2N3O and a molecular weight of 386.28 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
PubChem CID118559684
Molecular FormulaC20H17Cl2N3O
Molecular Weight386.28 g/mol
Exact Mass385.07
IUPAC Name(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1nc(Cl)ccc1Cl)C(=O)NC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17Cl2N3O/c21-16-8-9-18(22)24-17(16)12-14(13-23)19(26)25-20(10-4-5-11-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)/b14-12+
InChIKeyROJWLTXUNGPGJO-WYMLVPIESA-N
XLogP4.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide
CID 118559595
(E)-2-cyano-N-(1-phenylcyclopentyl)-3-(6-phenyl-2-pyridinyl)prop-2-enamide
CID 126726893
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
CID 158602808
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-(1-phenylcyclopentyl)prop-2-enamide
CID 118559631
2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid
CID 118559634
3,4-dichloro-N-(1-phenylcyclopropyl)benzamide
CID 110444165
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
CID 158015362
3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
CID 126828622
(E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
CID 118564425
2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
CID 167312568
ethyl N-(1-phenylcyclopentyl)carbamate
CID 110445044

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide (CID 118559684) is (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide is N#C/C(=C\c1nc(Cl)ccc1Cl)C(=O)NC1(c2ccccc2)CCCC1.
What is the InChIKey of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
The InChIKey is ROJWLTXUNGPGJO-WYMLVPIESA-N. The full InChI is InChI=1S/C20H17Cl2N3O/c21-16-8-9-18(22)24-17(16)12-14(13-23)19(26)25-20(10-4-5-11-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)/b14-12+.
What are the key properties of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide has a molecular weight of 386.28 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide is sourced from PubChem (CID 118559684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).