(2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide

C21H24F2N8O2 — CID 167438760

IUPAC(2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)CCN1
InChIInChI=1S/C21H24F2N8O2/c1-13-17(31(29-26-13)15-5-3-14(4-6-15)20(22)23)12-33-19-8-7-18(27-28-19)30-10-9-25-16(11-30)21(32)24-2/h3-8,16,20,25H,9-12H2,1-2H3,(H,24,32)/t16-/m0/s1
InChIKeyVBRRHPAIJRYSDH-INIZCTEOSA-N
MW458.47 g/mol
LogP1.41
Rot. Bonds7

About (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide

(2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide (PubChem CID 167438760) has the molecular formula C21H24F2N8O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide
PubChem CID167438760
Molecular FormulaC21H24F2N8O2
Molecular Weight458.47 g/mol
Exact Mass458.20
IUPAC Name(2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)CCN1
InChIInChI=1S/C21H24F2N8O2/c1-13-17(31(29-26-13)15-5-3-14(4-6-15)20(22)23)12-33-19-8-7-18(27-28-19)30-10-9-25-16(11-30)21(32)24-2/h3-8,16,20,25H,9-12H2,1-2H3,(H,24,32)/t16-/m0/s1
InChIKeyVBRRHPAIJRYSDH-INIZCTEOSA-N
XLogP1.41
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 167438730
CID 167438730
CID 167438731
CID 167438731
CID 167438735
CID 167438735
CID 167438736
CID 167438736
CID 167438737
CID 167438737
CID 167438738
CID 167438738
CID 167438739
CID 167438739
CID 167438740
CID 167438740
CID 167438745
CID 167438745
CID 167438746
CID 167438746
CID 167438748
CID 167438748
CID 167438749
CID 167438749

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide (CID 167438760) is (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cc3)nn2)CCN1.
What is the InChIKey of (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide?
The InChIKey is VBRRHPAIJRYSDH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F2N8O2/c1-13-17(31(29-26-13)15-5-3-14(4-6-15)20(22)23)12-33-19-8-7-18(27-28-19)30-10-9-25-16(11-30)21(32)24-2/h3-8,16,20,25H,9-12H2,1-2H3,(H,24,32)/t16-/m0/s1.
What are the key properties of (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide?
(2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 167438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).