N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide

C16H15ClF3N5O2 — CID 123518478

IUPACN-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide
SMILESCCN(C(=O)CNC(=O)C=CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H15ClF3N5O2/c1-2-24(14(27)9-22-13(26)5-6-16(18,19)20)12-10-25(23-15(12)17)11-4-3-7-21-8-11/h3-8,10H,2,9H2,1H3,(H,22,26)
InChIKeyODRITNCBDUSPEI-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.51
Rot. Bonds6

About N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide

N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 123518478) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide
PubChem CID123518478
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC NameN-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide
SMILESCCN(C(=O)CNC(=O)C=CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H15ClF3N5O2/c1-2-24(14(27)9-22-13(26)5-6-16(18,19)20)12-10-25(23-15(12)17)11-4-3-7-21-8-11/h3-8,10H,2,9H2,1H3,(H,22,26)
InChIKeyODRITNCBDUSPEI-UHFFFAOYSA-N
XLogP2.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide (CID 123518478) is N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide is CCN(C(=O)CNC(=O)C=CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is ODRITNCBDUSPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c1-2-24(14(27)9-22-13(26)5-6-16(18,19)20)12-10-25(23-15(12)17)11-4-3-7-21-8-11/h3-8,10H,2,9H2,1H3,(H,22,26).
What are the key properties of N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide?
N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 401.78 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 123518478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).