N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide

C16H14ClF2N5O2 — CID 162621294

IUPACN-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(C2=CCC(F)(F)CC2)ccc1=O)Nc1cnc(Cl)nc1
InChIInChI=1S/C16H14ClF2N5O2/c17-15-20-7-11(8-21-15)22-13(25)9-24-14(26)2-1-12(23-24)10-3-5-16(18,19)6-4-10/h1-3,7-8H,4-6,9H2,(H,22,25)
InChIKeyQRIRXGFQEVJNQJ-UHFFFAOYSA-N
MW381.77 g/mol
LogP2.53
Rot. Bonds4

About N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide

N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 162621294) has the molecular formula C16H14ClF2N5O2 and a molecular weight of 381.77 g/mol. Its IUPAC name is N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide
PubChem CID162621294
Molecular FormulaC16H14ClF2N5O2
Molecular Weight381.77 g/mol
Exact Mass381.08
IUPAC NameN-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(C2=CCC(F)(F)CC2)ccc1=O)Nc1cnc(Cl)nc1
InChIInChI=1S/C16H14ClF2N5O2/c17-15-20-7-11(8-21-15)22-13(25)9-24-14(26)2-1-12(23-24)10-3-5-16(18,19)6-4-10/h1-3,7-8H,4-6,9H2,(H,22,25)
InChIKeyQRIRXGFQEVJNQJ-UHFFFAOYSA-N
XLogP2.53
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide (CID 162621294) is N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide is O=C(Cn1nc(C2=CCC(F)(F)CC2)ccc1=O)Nc1cnc(Cl)nc1.
What is the InChIKey of N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is QRIRXGFQEVJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5O2/c17-15-20-7-11(8-21-15)22-13(25)9-24-14(26)2-1-12(23-24)10-3-5-16(18,19)6-4-10/h1-3,7-8H,4-6,9H2,(H,22,25).
What are the key properties of N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide?
N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 381.77 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-5-yl)-2-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 162621294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).