N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide

C16H17ClF3N5O2 — CID 118022997

IUPACN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide
SMILESCCN(C(=O)CCNC(=O)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H17ClF3N5O2/c1-2-24(14(27)5-7-22-13(26)8-16(18,19)20)12-10-25(23-15(12)17)11-4-3-6-21-9-11/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,22,26)
InChIKeyKLELQVUFEYEISV-UHFFFAOYSA-N
MW403.79 g/mol
LogP2.73
Rot. Bonds7

About N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide

N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide (PubChem CID 118022997) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide
PubChem CID118022997
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC NameN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide
SMILESCCN(C(=O)CCNC(=O)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H17ClF3N5O2/c1-2-24(14(27)5-7-22-13(26)8-16(18,19)20)12-10-25(23-15(12)17)11-4-3-6-21-9-11/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,22,26)
InChIKeyKLELQVUFEYEISV-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-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide (CID 118022997) is N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide is CCN(C(=O)CCNC(=O)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide?
The InChIKey is KLELQVUFEYEISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2/c1-2-24(14(27)5-7-22-13(26)8-16(18,19)20)12-10-25(23-15(12)17)11-4-3-6-21-9-11/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,22,26).
What are the key properties of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide?
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide 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-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 118022997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).