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

C17H17ClF3N5O2 — CID 118023790

IUPAC(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
SMILESCCN(C(=O)CCNC(=O)/C=C/C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H17ClF3N5O2/c1-2-25(15(28)6-9-23-14(27)5-7-17(19,20)21)13-11-26(24-16(13)18)12-4-3-8-22-10-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,23,27)/b7-5+
InChIKeyJBHLEFQWBMNEAH-FNORWQNLSA-N
MW415.80 g/mol
LogP2.90
Rot. Bonds7

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

(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 118023790) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
PubChem CID118023790
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
SMILESCCN(C(=O)CCNC(=O)/C=C/C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H17ClF3N5O2/c1-2-25(15(28)6-9-23-14(27)5-7-17(19,20)21)13-11-26(24-16(13)18)12-4-3-8-22-10-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,23,27)/b7-5+
InChIKeyJBHLEFQWBMNEAH-FNORWQNLSA-N
XLogP2.90
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.90
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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Related Compounds

N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 123192126
(4E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 118032679
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane
CID 162174674

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide (CID 118023790) is (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide is CCN(C(=O)CCNC(=O)/C=C/C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is JBHLEFQWBMNEAH-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-2-25(15(28)6-9-23-14(27)5-7-17(19,20)21)13-11-26(24-16(13)18)12-4-3-8-22-10-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,23,27)/b7-5+.
What are the key properties of (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide?
(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 415.80 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 118023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).