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

C17H18ClF2N5O2 — CID 144834979

IUPAC(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide
SMILESCCN(C(=O)CNC(=O)/C=C/C(C)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H18ClF2N5O2/c1-3-24(15(27)10-22-14(26)6-7-17(2,19)20)13-11-25(23-16(13)18)12-5-4-8-21-9-12/h4-9,11H,3,10H2,1-2H3,(H,22,26)/b7-6+
InChIKeyXYTONBDTPRFTJK-VOTSOKGWSA-N
MW397.81 g/mol
LogP2.60
Rot. Bonds7

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

(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide (PubChem CID 144834979) has the molecular formula C17H18ClF2N5O2 and a molecular weight of 397.81 g/mol. Its IUPAC name is (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide
PubChem CID144834979
Molecular FormulaC17H18ClF2N5O2
Molecular Weight397.81 g/mol
Exact Mass397.11
IUPAC Name(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide
SMILESCCN(C(=O)CNC(=O)/C=C/C(C)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H18ClF2N5O2/c1-3-24(15(27)10-22-14(26)6-7-17(2,19)20)13-11-25(23-16(13)18)12-5-4-8-21-9-12/h4-9,11H,3,10H2,1-2H3,(H,22,26)/b7-6+
InChIKeyXYTONBDTPRFTJK-VOTSOKGWSA-N
XLogP2.60
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 52.60
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

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CID 1225828
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CID 700794
4-chloro-1-ethyl-N-4-pyridinyl-1H-pyrazole-5-carboxamide
CID 892623
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-pyridin-3-ylacetamide
CID 3236806
4-chloro-1-methyl-N-(4-pyridinyl)-1H-pyrazole-5-carboxamide
CID 903371
2-(4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)-N-(2-chloropyridin-3-yl)acetamide
CID 1922700
2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-1-(4-pyridin-4-yl-piperazin-1-yl)-ethanone
CID 21071057
1-[4-(4-chloropyrazol-1-yl)pyridin-3-yl]-N-cyclopentyl-3,3-difluoropiperidine-4-carboxamide
CID 118450561
2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(pyridin-3-yl)propanamide
CID 4867280
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-pyridin-4-ylpropanamide
CID 19534642
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 35335313
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-pyridin-3-ylacetamide
CID 56780363

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide?
The IUPAC name of (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide (CID 144834979) is (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide.
What is the SMILES notation for (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide?
The canonical SMILES for (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide is CCN(C(=O)CNC(=O)/C=C/C(C)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide?
The InChIKey is XYTONBDTPRFTJK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18ClF2N5O2/c1-3-24(15(27)10-22-14(26)6-7-17(2,19)20)13-11-25(23-16(13)18)12-5-4-8-21-9-12/h4-9,11H,3,10H2,1-2H3,(H,22,26)/b7-6+.
What are the key properties of (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide?
(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide has a molecular weight of 397.81 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide is sourced from PubChem (CID 144834979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).