(2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

C33H41F2N5O4 — CID 171625932

IUPAC(2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCOCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ccc(F)c(OC)n3)cc2)C1
InChIInChI=1S/C33H41F2N5O4/c1-20(2)33(42)40-22(4)18-39(27(14-16-43-5)30-29(35)21(3)13-15-36-30)19-28(40)31(41)37-17-23-7-9-24(10-8-23)26-12-11-25(34)32(38-26)44-6/h7-13,15,20,22,27-28H,14,16-19H2,1-6H3,(H,37,41)/t22-,27-,28-/m1/s1
InChIKeyJKHVVPJIJPXGAS-MWVDVNALSA-N
MW609.72 g/mol
LogP4.69
Rot. Bonds11

About (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

(2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (PubChem CID 171625932) has the molecular formula C33H41F2N5O4 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
PubChem CID171625932
Molecular FormulaC33H41F2N5O4
Molecular Weight609.72 g/mol
Exact Mass609.31
IUPAC Name(2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCOCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ccc(F)c(OC)n3)cc2)C1
InChIInChI=1S/C33H41F2N5O4/c1-20(2)33(42)40-22(4)18-39(27(14-16-43-5)30-29(35)21(3)13-15-36-30)19-28(40)31(41)37-17-23-7-9-24(10-8-23)26-12-11-25(34)32(38-26)44-6/h7-13,15,20,22,27-28H,14,16-19H2,1-6H3,(H,37,41)/t22-,27-,28-/m1/s1
InChIKeyJKHVVPJIJPXGAS-MWVDVNALSA-N
XLogP4.69
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The IUPAC name of (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 171625932) is (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The canonical SMILES for (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ccc(F)c(OC)n3)cc2)C1.
What is the InChIKey of (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The InChIKey is JKHVVPJIJPXGAS-MWVDVNALSA-N. The full InChI is InChI=1S/C33H41F2N5O4/c1-20(2)33(42)40-22(4)18-39(27(14-16-43-5)30-29(35)21(3)13-15-36-30)19-28(40)31(41)37-17-23-7-9-24(10-8-23)26-12-11-25(34)32(38-26)44-6/h7-13,15,20,22,27-28H,14,16-19H2,1-6H3,(H,37,41)/t22-,27-,28-/m1/s1.
What are the key properties of (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
(2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide has a molecular weight of 609.72 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-N-[[4-(5-fluoro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 171625932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).