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

C16H17ClF3N5O2 — CID 118023176

IUPACN-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)CNC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H17ClF3N5O2/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/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,26)
InChIKeyFTTLDBMUAKXFEZ-UHFFFAOYSA-N
MW403.79 g/mol
LogP2.73
Rot. Bonds7

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

N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide (PubChem CID 118023176) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide
PubChem CID118023176
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC NameN-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)CNC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H17ClF3N5O2/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/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,26)
InChIKeyFTTLDBMUAKXFEZ-UHFFFAOYSA-N
XLogP2.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-trifluorobutanamide?
The IUPAC name of N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide (CID 118023176) is N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide is CCN(C(=O)CNC(=O)CCC(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-trifluorobutanamide?
The InChIKey is FTTLDBMUAKXFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2/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/h3-4,7-8,10H,2,5-6,9H2,1H3,(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-trifluorobutanamide?
N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide has a molecular weight of 403.79 g/mol, XLogP of 2.73, 7 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-trifluorobutanamide is sourced from PubChem (CID 118023176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).