N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide

C27H33F2N5O6 — CID 66893974

IUPACN-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide
SMILESCCOc1ccc(F)c(Oc2cnn(C(CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)c(=O)c2)c1F
InChIInChI=1S/C27H33F2N5O6/c1-6-37-21-8-7-19(28)25(24(21)29)39-17-12-23(35)34(30-13-17)20(11-16(2)3)26(36)31-22-9-10-33(32-22)14-18-15-38-27(4,5)40-18/h7-10,12-13,16,18,20H,6,11,14-15H2,1-5H3,(H,31,32,36)/t18-,20?/m1/s1
InChIKeyXXXVKVMPTBHOIV-QSVWIEALSA-N
MW561.59 g/mol
LogP4.29
Rot. Bonds11

About N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide

N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide (PubChem CID 66893974) has the molecular formula C27H33F2N5O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide
PubChem CID66893974
Molecular FormulaC27H33F2N5O6
Molecular Weight561.59 g/mol
Exact Mass561.24
IUPAC NameN-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide
SMILESCCOc1ccc(F)c(Oc2cnn(C(CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)c(=O)c2)c1F
InChIInChI=1S/C27H33F2N5O6/c1-6-37-21-8-7-19(28)25(24(21)29)39-17-12-23(35)34(30-13-17)20(11-16(2)3)26(36)31-22-9-10-33(32-22)14-18-15-38-27(4,5)40-18/h7-10,12-13,16,18,20H,6,11,14-15H2,1-5H3,(H,31,32,36)/t18-,20?/m1/s1
InChIKeyXXXVKVMPTBHOIV-QSVWIEALSA-N
XLogP4.29
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide?
The IUPAC name of N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide (CID 66893974) is N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide.
What is the SMILES notation for N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide?
The canonical SMILES for N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide is CCOc1ccc(F)c(Oc2cnn(C(CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)c(=O)c2)c1F.
What is the InChIKey of N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide?
The InChIKey is XXXVKVMPTBHOIV-QSVWIEALSA-N. The full InChI is InChI=1S/C27H33F2N5O6/c1-6-37-21-8-7-19(28)25(24(21)29)39-17-12-23(35)34(30-13-17)20(11-16(2)3)26(36)31-22-9-10-33(32-22)14-18-15-38-27(4,5)40-18/h7-10,12-13,16,18,20H,6,11,14-15H2,1-5H3,(H,31,32,36)/t18-,20?/m1/s1.
What are the key properties of N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide?
N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide has a molecular weight of 561.59 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-4-methylpentanamide is sourced from PubChem (CID 66893974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).