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

C33H33Cl2FN6O3 — CID 171625956

IUPAC(2R,6R)-4-[[2-[(2,6-dichloro-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)nc2Cl)C[C@@H]1C(=O)NCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C33H33Cl2FN6O3/c1-20(2)33(44)42-21(3)17-41(18-24-25(36)6-4-7-27(24)45-28-12-13-29(34)40-30(28)35)19-26(42)32(43)39-16-22-8-10-23(11-9-22)31-37-14-5-15-38-31/h4-15,20-21,26H,16-19H2,1-3H3,(H,39,43)/t21-,26-/m1/s1
InChIKeyNFYFHVUMDSNHJY-QFQXNSOFSA-N
MW651.57 g/mol
LogP6.15
Rot. Bonds9

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

(2R,6R)-4-[[2-[(2,6-dichloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 171625956) has the molecular formula C33H33Cl2FN6O3 and a molecular weight of 651.57 g/mol. Its IUPAC name is (2R,6R)-4-[[2-[(2,6-dichloro-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-[(2,6-dichloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
PubChem CID171625956
Molecular FormulaC33H33Cl2FN6O3
Molecular Weight651.57 g/mol
Exact Mass650.20
IUPAC Name(2R,6R)-4-[[2-[(2,6-dichloro-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)nc2Cl)C[C@@H]1C(=O)NCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C33H33Cl2FN6O3/c1-20(2)33(44)42-21(3)17-41(18-24-25(36)6-4-7-27(24)45-28-12-13-29(34)40-30(28)35)19-26(42)32(43)39-16-22-8-10-23(11-9-22)31-37-14-5-15-38-31/h4-15,20-21,26H,16-19H2,1-3H3,(H,39,43)/t21-,26-/m1/s1
InChIKeyNFYFHVUMDSNHJY-QFQXNSOFSA-N
XLogP6.15
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.57
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[[2-[(2,6-dichloro-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-[(2,6-dichloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (CID 171625956) is (2R,6R)-4-[[2-[(2,6-dichloro-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-[(2,6-dichloro-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-[(2,6-dichloro-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)nc2Cl)C[C@@H]1C(=O)NCc1ccc(-c2ncccn2)cc1.
What is the InChIKey of (2R,6R)-4-[[2-[(2,6-dichloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is NFYFHVUMDSNHJY-QFQXNSOFSA-N. The full InChI is InChI=1S/C33H33Cl2FN6O3/c1-20(2)33(44)42-21(3)17-41(18-24-25(36)6-4-7-27(24)45-28-12-13-29(34)40-30(28)35)19-26(42)32(43)39-16-22-8-10-23(11-9-22)31-37-14-5-15-38-31/h4-15,20-21,26H,16-19H2,1-3H3,(H,39,43)/t21-,26-/m1/s1.
What are the key properties of (2R,6R)-4-[[2-[(2,6-dichloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
(2R,6R)-4-[[2-[(2,6-dichloro-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 651.57 g/mol, XLogP of 6.15, 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-[(2,6-dichloro-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 171625956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).