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

C34H44FN5O5 — CID 171625917

IUPAC(2R,6R)-N-[[4-(4,6-dimethoxy-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(-c3cc(OC)cc(OC)n3)cc2)C1
InChIInChI=1S/C34H44FN5O5/c1-21(2)34(42)40-23(4)19-39(28(13-15-43-5)32-31(35)22(3)12-14-36-32)20-29(40)33(41)37-18-24-8-10-25(11-9-24)27-16-26(44-6)17-30(38-27)45-7/h8-12,14,16-17,21,23,28-29H,13,15,18-20H2,1-7H3,(H,37,41)/t23-,28-,29-/m1/s1
InChIKeySQNCUANJFJRDLW-HCLMJZEPSA-N
MW621.75 g/mol
LogP4.56
Rot. Bonds12

About (2R,6R)-N-[[4-(4,6-dimethoxy-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-(4,6-dimethoxy-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 171625917) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is (2R,6R)-N-[[4-(4,6-dimethoxy-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-(4,6-dimethoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
PubChem CID171625917
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name(2R,6R)-N-[[4-(4,6-dimethoxy-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(-c3cc(OC)cc(OC)n3)cc2)C1
InChIInChI=1S/C34H44FN5O5/c1-21(2)34(42)40-23(4)19-39(28(13-15-43-5)32-31(35)22(3)12-14-36-32)20-29(40)33(41)37-18-24-8-10-25(11-9-24)27-16-26(44-6)17-30(38-27)45-7/h8-12,14,16-17,21,23,28-29H,13,15,18-20H2,1-7H3,(H,37,41)/t23-,28-,29-/m1/s1
InChIKeySQNCUANJFJRDLW-HCLMJZEPSA-N
XLogP4.56
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,6R)-N-[[4-(4,6-dimethoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-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)-N-[[4-(4,6-dimethoxy-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-(4,6-dimethoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 171625917) is (2R,6R)-N-[[4-(4,6-dimethoxy-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-(4,6-dimethoxy-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-(4,6-dimethoxy-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(-c3cc(OC)cc(OC)n3)cc2)C1.
What is the InChIKey of (2R,6R)-N-[[4-(4,6-dimethoxy-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 SQNCUANJFJRDLW-HCLMJZEPSA-N. The full InChI is InChI=1S/C34H44FN5O5/c1-21(2)34(42)40-23(4)19-39(28(13-15-43-5)32-31(35)22(3)12-14-36-32)20-29(40)33(41)37-18-24-8-10-25(11-9-24)27-16-26(44-6)17-30(38-27)45-7/h8-12,14,16-17,21,23,28-29H,13,15,18-20H2,1-7H3,(H,37,41)/t23-,28-,29-/m1/s1.
What are the key properties of (2R,6R)-N-[[4-(4,6-dimethoxy-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-(4,6-dimethoxy-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 621.75 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-N-[[4-(4,6-dimethoxy-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 171625917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).