(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide

C36H37FN4O4 — CID 58581563

IUPAC(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1
InChIInChI=1S/C36H37FN4O4/c1-4-23(3)35(44)39-34-36(45)41(31(21-38-34)26-9-8-10-27(19-26)32(42)5-2)22-24-17-28(20-30(18-24)40-15-6-7-16-40)33(43)25-11-13-29(37)14-12-25/h8-14,17-21,23H,4-7,15-16,22H2,1-3H3,(H,38,39,44)/t23-/m1/s1
InChIKeyJZPZYQVPCGEONG-HSZRJFAPSA-N
MW608.71 g/mol
LogP6.51
Rot. Bonds11

About (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide

(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide (PubChem CID 58581563) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 g/mol. Its IUPAC name is (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
PubChem CID58581563
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
IUPAC Name(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1
InChIInChI=1S/C36H37FN4O4/c1-4-23(3)35(44)39-34-36(45)41(31(21-38-34)26-9-8-10-27(19-26)32(42)5-2)22-24-17-28(20-30(18-24)40-15-6-7-16-40)33(43)25-11-13-29(37)14-12-25/h8-14,17-21,23H,4-7,15-16,22H2,1-3H3,(H,38,39,44)/t23-/m1/s1
InChIKeyJZPZYQVPCGEONG-HSZRJFAPSA-N
XLogP6.51
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide (CID 58581563) is (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide is CCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1.
What is the InChIKey of (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The InChIKey is JZPZYQVPCGEONG-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-4-23(3)35(44)39-34-36(45)41(31(21-38-34)26-9-8-10-27(19-26)32(42)5-2)22-24-17-28(20-30(18-24)40-15-6-7-16-40)33(43)25-11-13-29(37)14-12-25/h8-14,17-21,23H,4-7,15-16,22H2,1-3H3,(H,38,39,44)/t23-/m1/s1.
What are the key properties of (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide has a molecular weight of 608.71 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide is sourced from PubChem (CID 58581563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).