(2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide

C34H32F2N4O3 — CID 58581538

IUPAC(2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(F)cc(-n3cc(C)c4cc(F)ccc43)c2)c1
InChIInChI=1S/C34H32F2N4O3/c1-5-20(3)33(42)38-32-34(43)40(30(17-37-32)23-8-7-9-24(14-23)31(41)6-2)19-22-12-26(36)15-27(13-22)39-18-21(4)28-16-25(35)10-11-29(28)39/h7-18,20H,5-6,19H2,1-4H3,(H,37,38,42)/t20-/m1/s1
InChIKeyYVFACFPHQNUDBX-HXUWFJFHSA-N
MW582.65 g/mol
LogP7.07
Rot. Bonds9

About (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide

(2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide (PubChem CID 58581538) has the molecular formula C34H32F2N4O3 and a molecular weight of 582.65 g/mol. Its IUPAC name is (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
PubChem CID58581538
Molecular FormulaC34H32F2N4O3
Molecular Weight582.65 g/mol
Exact Mass582.24
IUPAC Name(2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(F)cc(-n3cc(C)c4cc(F)ccc43)c2)c1
InChIInChI=1S/C34H32F2N4O3/c1-5-20(3)33(42)38-32-34(43)40(30(17-37-32)23-8-7-9-24(14-23)31(41)6-2)19-22-12-26(36)15-27(13-22)39-18-21(4)28-16-25(35)10-11-29(28)39/h7-18,20H,5-6,19H2,1-4H3,(H,37,38,42)/t20-/m1/s1
InChIKeyYVFACFPHQNUDBX-HXUWFJFHSA-N
XLogP7.07
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide (CID 58581538) is (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]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(F)cc(-n3cc(C)c4cc(F)ccc43)c2)c1.
What is the InChIKey of (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The InChIKey is YVFACFPHQNUDBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H32F2N4O3/c1-5-20(3)33(42)38-32-34(43)40(30(17-37-32)23-8-7-9-24(14-23)31(41)6-2)19-22-12-26(36)15-27(13-22)39-18-21(4)28-16-25(35)10-11-29(28)39/h7-18,20H,5-6,19H2,1-4H3,(H,37,38,42)/t20-/m1/s1.
What are the key properties of (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
(2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide has a molecular weight of 582.65 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[3-fluoro-5-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide is sourced from PubChem (CID 58581538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).