N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide

C25H27N5O3 — CID 110130618

IUPACN-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide
SMILESCCN(C(=O)c1cnccn1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3ncccc3C)cc2)C1
InChIInChI=1S/C25H27N5O3/c1-3-30(25(32)21-16-26-12-13-27-21)20-10-14-33-22(15-20)18-6-8-19(9-7-18)24(31)29-23-17(2)5-4-11-28-23/h4-9,11-13,16,20,22H,3,10,14-15H2,1-2H3,(H,28,29,31)/t20-,22+/m1/s1
InChIKeyRNTOMVFFZPAUFW-IRLDBZIGSA-N
MW445.52 g/mol
LogP3.81
Rot. Bonds6

About N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide

N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide (PubChem CID 110130618) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide
PubChem CID110130618
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide
SMILESCCN(C(=O)c1cnccn1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3ncccc3C)cc2)C1
InChIInChI=1S/C25H27N5O3/c1-3-30(25(32)21-16-26-12-13-27-21)20-10-14-33-22(15-20)18-6-8-19(9-7-18)24(31)29-23-17(2)5-4-11-28-23/h4-9,11-13,16,20,22H,3,10,14-15H2,1-2H3,(H,28,29,31)/t20-,22+/m1/s1
InChIKeyRNTOMVFFZPAUFW-IRLDBZIGSA-N
XLogP3.81
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide?
The IUPAC name of N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide (CID 110130618) is N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide is CCN(C(=O)c1cnccn1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3ncccc3C)cc2)C1.
What is the InChIKey of N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide?
The InChIKey is RNTOMVFFZPAUFW-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-30(25(32)21-16-26-12-13-27-21)20-10-14-33-22(15-20)18-6-8-19(9-7-18)24(31)29-23-17(2)5-4-11-28-23/h4-9,11-13,16,20,22H,3,10,14-15H2,1-2H3,(H,28,29,31)/t20-,22+/m1/s1.
What are the key properties of N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide?
N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 110130618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).