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

C33H42FN5O4 — CID 171625851

IUPAC(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-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(-c3cccc(OC)n3)cc2)C1
InChIInChI=1S/C33H42FN5O4/c1-21(2)33(41)39-23(4)19-38(27(15-17-42-5)31-30(34)22(3)14-16-35-31)20-28(39)32(40)36-18-24-10-12-25(13-11-24)26-8-7-9-29(37-26)43-6/h7-14,16,21,23,27-28H,15,17-20H2,1-6H3,(H,36,40)/t23-,27-,28-/m1/s1
InChIKeyDWUMMPVIMBBICX-XTBZXYEFSA-N
MW591.73 g/mol
LogP4.55
Rot. Bonds11

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

(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (PubChem CID 171625851) has the molecular formula C33H42FN5O4 and a molecular weight of 591.73 g/mol. Its IUPAC name is (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
PubChem CID171625851
Molecular FormulaC33H42FN5O4
Molecular Weight591.73 g/mol
Exact Mass591.32
IUPAC Name(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-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(-c3cccc(OC)n3)cc2)C1
InChIInChI=1S/C33H42FN5O4/c1-21(2)33(41)39-23(4)19-38(27(15-17-42-5)31-30(34)22(3)14-16-35-31)20-28(39)32(40)36-18-24-10-12-25(13-11-24)26-8-7-9-29(37-26)43-6/h7-14,16,21,23,27-28H,15,17-20H2,1-6H3,(H,36,40)/t23-,27-,28-/m1/s1
InChIKeyDWUMMPVIMBBICX-XTBZXYEFSA-N
XLogP4.55
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The IUPAC name of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 171625851) is (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The canonical SMILES for (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-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(-c3cccc(OC)n3)cc2)C1.
What is the InChIKey of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The InChIKey is DWUMMPVIMBBICX-XTBZXYEFSA-N. The full InChI is InChI=1S/C33H42FN5O4/c1-21(2)33(41)39-23(4)19-38(27(15-17-42-5)31-30(34)22(3)14-16-35-31)20-28(39)32(40)36-18-24-10-12-25(13-11-24)26-8-7-9-29(37-26)43-6/h7-14,16,21,23,27-28H,15,17-20H2,1-6H3,(H,36,40)/t23-,27-,28-/m1/s1.
What are the key properties of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide has a molecular weight of 591.73 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-N-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 171625851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).