N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide

C18H22F3N5O2 — CID 71521268

IUPACN-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NCCC1CC1)c1ccc(N2CCN(C(=O)/C=C\C(F)(F)F)CC2)nn1
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)7-5-16(27)26-11-9-25(10-12-26)15-4-3-14(23-24-15)17(28)22-8-6-13-1-2-13/h3-5,7,13H,1-2,6,8-12H2,(H,22,28)/b7-5-
InChIKeyXCQKWERVUSCEGP-ALCCZGGFSA-N
MW397.40 g/mol
LogP1.77
Rot. Bonds6

About N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 71521268) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID71521268
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC NameN-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NCCC1CC1)c1ccc(N2CCN(C(=O)/C=C\C(F)(F)F)CC2)nn1
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)7-5-16(27)26-11-9-25(10-12-26)15-4-3-14(23-24-15)17(28)22-8-6-13-1-2-13/h3-5,7,13H,1-2,6,8-12H2,(H,22,28)/b7-5-
InChIKeyXCQKWERVUSCEGP-ALCCZGGFSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.77
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-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 71521268) is N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)/C=C\C(F)(F)F)CC2)nn1.
What is the InChIKey of N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is XCQKWERVUSCEGP-ALCCZGGFSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c19-18(20,21)7-5-16(27)26-11-9-25(10-12-26)15-4-3-14(23-24-15)17(28)22-8-6-13-1-2-13/h3-5,7,13H,1-2,6,8-12H2,(H,22,28)/b7-5-.
What are the key properties of N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 71521268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).