(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

C21H24BrN5O2 — CID 56962750

IUPAC(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(Br)c3)C[C@H]2C)cc(C)n1
InChIInChI=1S/C21H24BrN5O2/c1-13-7-17(8-20(24-13)29-4)25-21(28)27-12-14(2)26(11-15(27)3)18-6-5-16(10-23)19(22)9-18/h5-9,14-15H,11-12H2,1-4H3,(H,24,25,28)/t14-,15+/m0/s1
InChIKeyDQITVACHCBKZKW-LSDHHAIUSA-N
MW458.36 g/mol
LogP4.16
Rot. Bonds3

About (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 56962750) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID56962750
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(Br)c3)C[C@H]2C)cc(C)n1
InChIInChI=1S/C21H24BrN5O2/c1-13-7-17(8-20(24-13)29-4)25-21(28)27-12-14(2)26(11-15(27)3)18-6-5-16(10-23)19(22)9-18/h5-9,14-15H,11-12H2,1-4H3,(H,24,25,28)/t14-,15+/m0/s1
InChIKeyDQITVACHCBKZKW-LSDHHAIUSA-N
XLogP4.16
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 56962750) is (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is COc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(Br)c3)C[C@H]2C)cc(C)n1.
What is the InChIKey of (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is DQITVACHCBKZKW-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-13-7-17(8-20(24-13)29-4)25-21(28)27-12-14(2)26(11-15(27)3)18-6-5-16(10-23)19(22)9-18/h5-9,14-15H,11-12H2,1-4H3,(H,24,25,28)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 56962750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).