(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide

C33H34ClFN6O3 — CID 171625887

IUPAC(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)C(=O)N1[C@H](C)CN(Cc2c(F)cccc2Oc2ccc(Cl)nc2)C[C@@H]1C(=O)NCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C33H34ClFN6O3/c1-21(2)33(43)41-22(3)18-40(19-26-27(35)6-4-7-29(26)44-25-12-13-30(34)38-17-25)20-28(41)32(42)39-16-23-8-10-24(11-9-23)31-36-14-5-15-37-31/h4-15,17,21-22,28H,16,18-20H2,1-3H3,(H,39,42)/t22-,28-/m1/s1
InChIKeySRBZOMRJDPHZMX-SKCUWOTOSA-N
MW617.13 g/mol
LogP5.50
Rot. Bonds9

About (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide

(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 171625887) has the molecular formula C33H34ClFN6O3 and a molecular weight of 617.13 g/mol. Its IUPAC name is (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
PubChem CID171625887
Molecular FormulaC33H34ClFN6O3
Molecular Weight617.13 g/mol
Exact Mass616.24
IUPAC Name(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)C(=O)N1[C@H](C)CN(Cc2c(F)cccc2Oc2ccc(Cl)nc2)C[C@@H]1C(=O)NCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C33H34ClFN6O3/c1-21(2)33(43)41-22(3)18-40(19-26-27(35)6-4-7-29(26)44-25-12-13-30(34)38-17-25)20-28(41)32(42)39-16-23-8-10-24(11-9-23)31-36-14-5-15-37-31/h4-15,17,21-22,28H,16,18-20H2,1-3H3,(H,39,42)/t22-,28-/m1/s1
InChIKeySRBZOMRJDPHZMX-SKCUWOTOSA-N
XLogP5.50
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.13
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (CID 171625887) is (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide is CC(C)C(=O)N1[C@H](C)CN(Cc2c(F)cccc2Oc2ccc(Cl)nc2)C[C@@H]1C(=O)NCc1ccc(-c2ncccn2)cc1.
What is the InChIKey of (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is SRBZOMRJDPHZMX-SKCUWOTOSA-N. The full InChI is InChI=1S/C33H34ClFN6O3/c1-21(2)33(43)41-22(3)18-40(19-26-27(35)6-4-7-29(26)44-25-12-13-30(34)38-17-25)20-28(41)32(42)39-16-23-8-10-24(11-9-23)31-36-14-5-15-37-31/h4-15,17,21-22,28H,16,18-20H2,1-3H3,(H,39,42)/t22-,28-/m1/s1.
What are the key properties of (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 617.13 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 171625887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).