(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide

C20H17ClFN3O — CID 118559595

IUPAC(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1ncc(Cl)cc1F)C(=O)NC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17ClFN3O/c21-16-11-17(22)18(24-13-16)10-14(12-23)19(26)25-20(8-4-5-9-20)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,25,26)/b14-10+
InChIKeyXNBCSCMCCAMRQB-GXDHUFHOSA-N
MW369.83 g/mol
LogP4.37
Rot. Bonds4

About (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide

(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide (PubChem CID 118559595) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide
PubChem CID118559595
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1ncc(Cl)cc1F)C(=O)NC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17ClFN3O/c21-16-11-17(22)18(24-13-16)10-14(12-23)19(26)25-20(8-4-5-9-20)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,25,26)/b14-10+
InChIKeyXNBCSCMCCAMRQB-GXDHUFHOSA-N
XLogP4.37
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide (CID 118559595) is (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide is N#C/C(=C\c1ncc(Cl)cc1F)C(=O)NC1(c2ccccc2)CCCC1.
What is the InChIKey of (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide?
The InChIKey is XNBCSCMCCAMRQB-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c21-16-11-17(22)18(24-13-16)10-14(12-23)19(26)25-20(8-4-5-9-20)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,25,26)/b14-10+.
What are the key properties of (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide?
(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide has a molecular weight of 369.83 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide is sourced from PubChem (CID 118559595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).