5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one

C18H21ClF3N5O — CID 138471808

IUPAC5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
SMILESCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2Cl)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C18H21ClF3N5O/c1-3-13-12(5-4-6-23-13)16(18(20,21)22)26-7-8-27(11(2)10-26)14-9-24-25-17(28)15(14)19/h4-6,9,11,16H,3,7-8,10H2,1-2H3,(H,25,28)/t11-,16+/m1/s1
InChIKeyVNDKWYMUMSCSAP-BZNIZROVSA-N
MW415.85 g/mol
LogP3.19
Rot. Bonds4

About 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471808) has the molecular formula C18H21ClF3N5O and a molecular weight of 415.85 g/mol. Its IUPAC name is 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471808
Molecular FormulaC18H21ClF3N5O
Molecular Weight415.85 g/mol
Exact Mass415.14
IUPAC Name5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
SMILESCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2Cl)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C18H21ClF3N5O/c1-3-13-12(5-4-6-23-13)16(18(20,21)22)26-7-8-27(11(2)10-26)14-9-24-25-17(28)15(14)19/h4-6,9,11,16H,3,7-8,10H2,1-2H3,(H,25,28)/t11-,16+/m1/s1
InChIKeyVNDKWYMUMSCSAP-BZNIZROVSA-N
XLogP3.19
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one (CID 138471808) is 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one is CCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2Cl)[C@H](C)C1)C(F)(F)F.
What is the InChIKey of 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is VNDKWYMUMSCSAP-BZNIZROVSA-N. The full InChI is InChI=1S/C18H21ClF3N5O/c1-3-13-12(5-4-6-23-13)16(18(20,21)22)26-7-8-27(11(2)10-26)14-9-24-25-17(28)15(14)19/h4-6,9,11,16H,3,7-8,10H2,1-2H3,(H,25,28)/t11-,16+/m1/s1.
What are the key properties of 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 415.85 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).